N-(1H-imidazol-2-ylmethyl)-2-oxo-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 835674
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCc1ncc[nH]1)cc2)[C@H]1CC[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)n1c(=O)[nH]c2c1ccc(c2)C(=O)NCc1ncc[nH]1
• InChI: InChI=1S/C18H21N5O3/c24-13-4-2-12(3-5-13)23-15-6-1-11(9-14(15)22-18(23)26)17(25)21-10-16-19-7-8-20-16/h1,6-9,12-13,24H,2-5,10H2,(H,19,20)(H,21,25)(H,22,26)/t12-,13-
• InChIKey: NZFWTTLPNIVQKW-JOCQHMNTSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-2-oxo-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-2-oxo-1-[(1r,4r)-4-hydroxycyclohexyl]-3H-1,3-benzodiazole-5-carboxamide
• 别名: 1-(trans-4-hydroxycyclohexyl)-N-(1H-imidazol-2-ylmethyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.366158
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.27684847
• LogD (pH = 7.4): 0.33142176
• Log P: 0.35644665
• 摩尔折射率: 96.6639 cm^3
• 极化性: 35.837845 Å^3
• 极化表面积: 110.35 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: 4
• 质子供体: 4
• Log P: -0.25
• LOG S: -2.43
• 极化表面积: 115.8 Å^2
• 可自由旋转的化学键: 4