3-{[(5-hydroxypentyl)carbamoyl]methyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

• ChemBase ID: 709158
• Molecular Formular: C19H29N3O4
• Molecular Mass: 363.45126
• Monoisotopic Mass: 363.21580642
• SMILES: N1(c2cc(C(=O)N(C)C)ccc2OCC1CC(=O)NCCCCCO)C
• Canonical SMILES: OCCCCCNC(=O)CC1COc2c(N1C)cc(cc2)C(=O)N(C)C
• InChI: InChI=1S/C19H29N3O4/c1-21(2)19(25)14-7-8-17-16(11-14)22(3)15(13-26-17)12-18(24)20-9-5-4-6-10-23/h7-8,11,15,23H,4-6,9-10,12-13H2,1-3H3,(H,20,24)
• InChIKey: RARQOXXJOGSYKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(5-hydroxypentyl)carbamoyl]methyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide
• IUPAC Traditional name: 3-{[(5-hydroxypentyl)carbamoyl]methyl}-N,N,4-trimethyl-2,3-dihydro-1,4-benzoxazine-6-carboxamide
• Synonyms: 3-{2-[(5-hydroxypentyl)amino]-2-oxoethyl}-N,N,4-trimethyl-3,4-dihydro-2H-1,4-benzoxazine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.322238
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.57336986
• LogD (pH = 7.4): 0.57337147
• Log P: 0.5733715
• Molar Refractivity: 101.429 cm^3
• Polarizability: 38.205322 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.69
• LOG S: -2.57
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 8