N-ethyl-N-(4-hydroxybutyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 336407
• 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)N(CC)CCCCO)c2)N1C[C@H](CC1)O
• Canonical SMILES: OCCCCN(C(=O)c1ccc2c(c1)nc(n2C)N1CC[C@@H](C1)O)CC
• InChI: InChI=1S/C19H28N4O3/c1-3-22(9-4-5-11-24)18(26)14-6-7-17-16(12-14)20-19(21(17)2)23-10-8-15(25)13-23/h6-7,12,15,24-25H,3-5,8-11,13H2,1-2H3/t15-/m0/s1
• InChIKey: HLNYTPZGWDQVBC-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-(4-hydroxybutyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-ethyl-N-(4-hydroxybutyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-1,3-benzodiazole-5-carboxamide
• 别名: N-ethyl-N-(4-hydroxybutyl)-2-[(3S)-3-hydroxy-1-pyrrolidinyl]-1-methyl-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.79749
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9193704
• LogD (pH = 7.4): 1.0731945
• Log P: 1.0755945
• 摩尔折射率: 102.0487 cm^3
• 极化性: 39.29994 Å^3
• 极化表面积: 81.83 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: -0.3
• LOG S: -2.88
• 极化表面积: 81.83 Å^2
• 可自由旋转的化学键: 7