N-{imidazo[1,2-a]pyridin-2-ylmethyl}-2-oxo-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 465615
• 分子式: C22H23N5O3
• 平均质量: 405.44972
• 单一同位素质量: 405.18008962
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCc1nc3n(c1)cccc3)cc2)[C@H]1CC[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)n1c(=O)[nH]c2c1ccc(c2)C(=O)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C22H23N5O3/c28-17-7-5-16(6-8-17)27-19-9-4-14(11-18(19)25-22(27)30)21(29)23-12-15-13-26-10-2-1-3-20(26)24-15/h1-4,9-11,13,16-17,28H,5-8,12H2,(H,23,29)(H,25,30)/t16-,17-
• InChIKey: MSXGDKJURBWXKJ-QAQDUYKDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.726744
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.73380256
• LogD (pH = 7.4): 1.2554283
• Log P: 1.2695258
• 摩尔折射率: 113.7383 cm^3
• 极化性: 41.949394 Å^3
• 极化表面积: 98.97 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: 1.42
• LOG S: -4.25
• 极化表面积: 104.42 Å^2
• 可自由旋转的化学键: 4