2-methoxyethyl N-(2-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}propyl)carbamate

• ChemBase ID: 501587
• Molecular Formular: C14H25N5O3
• Molecular Mass: 311.38
• Monoisotopic Mass: 311.19573969
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)OCCOC)C(C)C
• Canonical SMILES: COCCOC(=O)NC(c1nnc2n1CCNCC2)C(C)C
• InChI: InChI=1S/C14H25N5O3/c1-10(2)12(16-14(20)22-9-8-21-3)13-18-17-11-4-5-15-6-7-19(11)13/h10,12,15H,4-9H2,1-3H3,(H,16,20)
• InChIKey: YVJBQWQLDUCRMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.535077
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.16765
• LogD (pH = 7.4): -1.6823661
• Log P: -0.13864015
• Molar Refractivity: 82.8319 cm^3
• Polarizability: 31.66047 Å^3
• Polar Surface Area: 90.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.19
• LOG S: -1.94
• Polar Surface Area: 90.3 Å^2
• Rotatable Bonds: 7