1-cyclohexyl-3-(cyclopropylmethyl)-N-[2-(1H-imidazol-4-yl)ethyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 666294
• 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)NCCc1nc[nH]c1)CC1CC1
• Canonical SMILES: O=C(c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1)NCCc1c[nH]cn1
• InChI: InChI=1S/C23H29N5O2/c29-22(25-11-10-18-13-24-15-26-18)17-8-9-20-21(12-17)27(14-16-6-7-16)23(30)28(20)19-4-2-1-3-5-19/h8-9,12-13,15-16,19H,1-7,10-11,14H2,(H,24,26)(H,25,29)
• InChIKey: ZTCLIAJAHJWBKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-(cyclopropylmethyl)-N-[2-(1H-imidazol-4-yl)ethyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-cyclohexyl-3-(cyclopropylmethyl)-N-[2-(1H-imidazol-4-yl)ethyl]-2-oxo-1,3-benzodiazole-5-carboxamide
• 别名: 1-cyclohexyl-3-(cyclopropylmethyl)-N-[2-(1H-imidazol-4-yl)ethyl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.084778
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0249615
• LogD (pH = 7.4): 2.7620335
• Log P: 2.81406
• 摩尔折射率: 114.9025 cm^3
• 极化性: 43.647907 Å^3
• 极化表面积: 81.33 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: 2
• Log P: 2.8
• LOG S: -6.01
• 极化表面积: 84.71 Å^2
• 可自由旋转的化学键: 7