1-cyclohexyl-3-(cyclopropylmethyl)-5-(1,4-oxazepane-4-carbonyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 344061
• 分子式: C23H31N3O3
• 平均质量: 397.51054
• 单一同位素质量: 397.23654187
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(C(=O)N1CCCOCC1)c2)CC1CC1
• Canonical SMILES: O=C(c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1)N1CCOCCC1
• InChI: InChI=1S/C23H31N3O3/c27-22(24-11-4-13-29-14-12-24)18-9-10-20-21(15-18)25(16-17-7-8-17)23(28)26(20)19-5-2-1-3-6-19/h9-10,15,17,19H,1-8,11-14,16H2
• InChIKey: FXVYTLBUUGYDQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-(cyclopropylmethyl)-5-(1,4-oxazepane-4-carbonyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-cyclohexyl-3-(cyclopropylmethyl)-5-(1,4-oxazepane-4-carbonyl)-1,3-benzodiazol-2-one
• 别名: 1-cyclohexyl-3-(cyclopropylmethyl)-5-(1,4-oxazepan-4-ylcarbonyl)-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9547076
• LogD (pH = 7.4): 2.9547076
• Log P: 2.9547076
• 摩尔折射率: 111.9945 cm^3
• 极化性: 42.729683 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.58
• LOG S: -5.39
• 极化表面积: 56.47 Å^2
• 可自由旋转的化学键: 4