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

• ChemBase编号: 504771
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: S(=O)(=O)(c1cc2nc(n(c2cc1)C)CCC(=O)N(C)C)N1CCCC1
• Canonical SMILES: O=C(N(C)C)CCc1nc2c(n1C)ccc(c2)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C17H24N4O3S/c1-19(2)17(22)9-8-16-18-14-12-13(6-7-15(14)20(16)3)25(23,24)21-10-4-5-11-21/h6-7,12H,4-5,8-11H2,1-3H3
• InChIKey: XVXQDCPNAPXAOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.52286744
• LogD (pH = 7.4): 0.5305979
• Log P: 0.5306974
• 摩尔折射率: 96.3071 cm^3
• 极化性: 38.74435 Å^3
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.9
• LOG S: -3.08
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 4