N-(1,3-diethyl-6-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-6-hydroxy-1,4-oxazepane-4-carboxamide

• ChemBase编号: 854264
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: c1(=O)n(c2c(n1CC)cc(c(c2)NC(=O)N1CC(O)COCC1)C)CC
• Canonical SMILES: CCn1c(=O)n(c2c1cc(NC(=O)N1CCOCC(C1)O)c(c2)C)CC
• InChI: InChI=1S/C18H26N4O4/c1-4-21-15-8-12(3)14(9-16(15)22(5-2)18(21)25)19-17(24)20-6-7-26-11-13(23)10-20/h8-9,13,23H,4-7,10-11H2,1-3H3,(H,19,24)
• InChIKey: DMPVZDUZDFBMLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,3-diethyl-6-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-6-hydroxy-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-(1,3-diethyl-6-methyl-2-oxo-1,3-benzodiazol-5-yl)-6-hydroxy-1,4-oxazepane-4-carboxamide
• 别名: N-(1,3-diethyl-6-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-6-hydroxy-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.284237
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.965127
• LogD (pH = 7.4): 0.96512645
• Log P: 0.965127
• 摩尔折射率: 99.1351 cm^3
• 极化性: 36.91604 Å^3
• 极化表面积: 85.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.82
• LOG S: -2.54
• 极化表面积: 88.73 Å^2
• 可自由旋转的化学键: 3