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

• ChemBase编号: 586603
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCc1n(ccn1)C)cc2)[C@H]1CC[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)n1c(=O)[nH]c2c1ccc(c2)C(=O)NCc1nccn1C
• InChI: InChI=1S/C19H23N5O3/c1-23-9-8-20-17(23)11-21-18(26)12-2-7-16-15(10-12)22-19(27)24(16)13-3-5-14(25)6-4-13/h2,7-10,13-14,25H,3-6,11H2,1H3,(H,21,26)(H,22,27)/t13-,14-
• InChIKey: GCBUWOIUTQQSNK-HDJSIYSDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.728813
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.028267559
• LogD (pH = 7.4): 0.5622222
• Log P: 0.5801227
• 摩尔折射率: 101.5606 cm^3
• 极化性: 37.5919 Å^3
• 极化表面积: 99.49 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: 3
• Log P: -0.01
• LOG S: -3.0
• 极化表面积: 104.94 Å^2
• 可自由旋转的化学键: 4