4-methyl-N-(3-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

• ChemBase ID: 763081
• Molecular Formular: C21H30N6O2
• Molecular Mass: 398.5019
• Monoisotopic Mass: 398.24302423
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)c1cc2c(N(CCO2)C)cc1)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCNCC2)NC(=O)c1ccc2c(c1)OCCN2C)C
• InChI: InChI=1S/C21H30N6O2/c1-14(2)12-16(20-25-24-19-6-7-22-8-9-27(19)20)23-21(28)15-4-5-17-18(13-15)29-11-10-26(17)3/h4-5,13-14,16,22H,6-12H2,1-3H3,(H,23,28)
• InChIKey: DLXMLTJWZHFHMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-(3-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide
• IUPAC Traditional name: 4-methyl-N-(3-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide
• Synonyms: 4-methyl-N-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]-3,4-dihydro-2H-1,4-benzoxazine-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.247763
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.7404252
• LogD (pH = 7.4): -0.25527233
• Log P: 1.2886813
• Molar Refractivity: 114.4361 cm^3
• Polarizability: 42.526917 Å^3
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.11
• LOG S: -3.05
• Polar Surface Area: 84.31 Å^2
• Rotatable Bonds: 5