N-(3-hydroxypropyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-N,1-dimethyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 752069
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: c1(nc2c(n1C)ccc(C(=O)N(CCCO)C)c2)N1C[C@H](CC1)O
• Canonical SMILES: OCCCN(C(=O)c1ccc2c(c1)nc(n2C)N1CC[C@@H](C1)O)C
• InChI: InChI=1S/C17H24N4O3/c1-19(7-3-9-22)16(24)12-4-5-15-14(10-12)18-17(20(15)2)21-8-6-13(23)11-21/h4-5,10,13,22-23H,3,6-9,11H2,1-2H3/t13-/m0/s1
• InChIKey: RAVCXAJOPJWOAJ-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-hydroxypropyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-N,1-dimethyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-(3-hydroxypropyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-N,1-dimethyl-1,3-benzodiazole-5-carboxamide
• 别名: N-(3-hydroxypropyl)-2-[(3S)-3-hydroxy-1-pyrrolidinyl]-N,1-dimethyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.794698
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.04451065
• LogD (pH = 7.4): 0.19901112
• Log P: 0.20142393
• 摩尔折射率: 92.6555 cm^3
• 极化性: 35.622 Å^3
• 极化表面积: 81.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.13
• LOG S: -1.97
• 极化表面积: 81.83 Å^2
• 可自由旋转的化学键: 5