2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[3-(propan-2-yloxy)propyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 632936
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCCCOC(C)C)c2)N1C[C@H](CC1)O
• Canonical SMILES: O[C@H]1CCN(C1)c1nc2c(n1C)ccc(c2)C(=O)NCCCOC(C)C
• InChI: InChI=1S/C19H28N4O3/c1-13(2)26-10-4-8-20-18(25)14-5-6-17-16(11-14)21-19(22(17)3)23-9-7-15(24)12-23/h5-6,11,13,15,24H,4,7-10,12H2,1-3H3,(H,20,25)/t15-/m0/s1
• InChIKey: IJLNSXVENYQZRA-HNNXBMFYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.442606
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2331182
• LogD (pH = 7.4): 1.3917656
• Log P: 1.3942573
• 摩尔折射率: 101.6774 cm^3
• 极化性: 39.37212 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.81
• LOG S: -2.52
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 7