3-[1-methyl-5-(pyrrolidine-1-sulfonyl)-1H-1,3-benzodiazol-2-yl]-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 636292
• 分子式: C20H28N4O4S
• 平均质量: 420.52572
• 单一同位素质量: 420.1831264
• SMILES: S(=O)(=O)(c1cc2nc(n(c2cc1)C)CCC(=O)NCC1OCCC1)N1CCCC1
• Canonical SMILES: O=C(CCc1nc2c(n1C)ccc(c2)S(=O)(=O)N1CCCC1)NCC1CCCO1
• InChI: InChI=1S/C20H28N4O4S/c1-23-18-7-6-16(29(26,27)24-10-2-3-11-24)13-17(18)22-19(23)8-9-20(25)21-14-15-5-4-12-28-15/h6-7,13,15H,2-5,8-12,14H2,1H3,(H,21,25)
• InChIKey: ZACXEZSMJDLNKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-methyl-5-(pyrrolidine-1-sulfonyl)-1H-1,3-benzodiazol-2-yl]-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-[1-methyl-5-(pyrrolidine-1-sulfonyl)-1,3-benzodiazol-2-yl]-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-[1-methyl-5-(pyrrolidin-1-ylsulfonyl)-1H-benzimidazol-2-yl]-N-(tetrahydrofuran-2-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.952758
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.71778035
• LogD (pH = 7.4): 0.72551084
• Log P: 0.7256104
• 摩尔折射率: 109.6651 cm^3
• 极化性: 44.244816 Å^3
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.61
• LOG S: -3.75
• 极化表面积: 93.53 Å^2
• 可自由旋转的化学键: 6