N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1-(2-hydroxyethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 863115
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: n1c2c(n(c1)CCO)ccc(C(=O)N[C@@H]1c3c(C[C@H]1O)cccc3)c2
• Canonical SMILES: OCCn1cnc2c1ccc(c2)C(=O)N[C@H]1[C@H](O)Cc2c1cccc2
• InChI: InChI=1S/C19H19N3O3/c23-8-7-22-11-20-15-9-13(5-6-16(15)22)19(25)21-18-14-4-2-1-3-12(14)10-17(18)24/h1-6,9,11,17-18,23-24H,7-8,10H2,(H,21,25)/t17-,18-/m1/s1
• InChIKey: WQFKZRYKVOSQLR-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1-(2-hydroxyethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1-(2-hydroxyethyl)-1,3-benzodiazole-5-carboxamide
• 别名: N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1-(2-hydroxyethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.171102
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.99523896
• LogD (pH = 7.4): 1.0602735
• Log P: 1.0611882
• 摩尔折射率: 93.6875 cm^3
• 极化性: 36.70147 Å^3
• 极化表面积: 87.38 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: 0.7
• LOG S: -2.26
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 4