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

• ChemBase编号: 546581
• 分子式: C18H26N4O4S
• 平均质量: 394.48844
• 单一同位素质量: 394.16747633
• SMILES: S(=O)(=O)(c1cc2nc(n(c2cc1)C)CCC(=O)N(CCO)C)N1CCCC1
• Canonical SMILES: OCCN(C(=O)CCc1nc2c(n1C)ccc(c2)S(=O)(=O)N1CCCC1)C
• InChI: InChI=1S/C18H26N4O4S/c1-20(11-12-23)18(24)8-7-17-19-15-13-14(5-6-16(15)21(17)2)27(25,26)22-9-3-4-10-22/h5-6,13,23H,3-4,7-12H2,1-2H3
• InChIKey: QYHPHODFGXJODM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.57485
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.16723457
• LogD (pH = 7.4): -0.15950412
• Log P: -0.15940459
• 摩尔折射率: 102.5994 cm^3
• 极化性: 41.22221 Å^3
• 极化表面积: 95.74 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: 0.59
• LOG S: -2.46
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 6