1-cyclohexyl-3-(cyclopropylmethyl)-N-[2-(1H-imidazol-1-yl)ethyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 628842
• 分子式: C23H29N5O2
• 平均质量: 407.50866
• 单一同位素质量: 407.23212519
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(c2)C(=O)NCCn1cncc1)CC1CC1
• Canonical SMILES: O=C(c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1)NCCn1cncc1
• InChI: InChI=1S/C23H29N5O2/c29-22(25-11-13-26-12-10-24-16-26)18-8-9-20-21(14-18)27(15-17-6-7-17)23(30)28(20)19-4-2-1-3-5-19/h8-10,12,14,16-17,19H,1-7,11,13,15H2,(H,25,29)
• InChIKey: OWYMEAOTGHKPHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-(cyclopropylmethyl)-N-[2-(1H-imidazol-1-yl)ethyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-cyclohexyl-3-(cyclopropylmethyl)-N-[2-(imidazol-1-yl)ethyl]-2-oxo-1,3-benzodiazole-5-carboxamide
• 别名: 1-cyclohexyl-3-(cyclopropylmethyl)-N-[2-(1H-imidazol-1-yl)ethyl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.480162
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2647765
• LogD (pH = 7.4): 2.7291129
• Log P: 2.7964993
• 摩尔折射率: 115.0984 cm^3
• 极化性: 43.648407 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -6.01
• 极化表面积: 73.85 Å^2
• 可自由旋转的化学键: 7