N-methyl-3-[(2-methylpyrrolidin-1-yl)sulfonyl]-N-(1,3-thiazol-2-ylmethyl)benzamide

• ChemBase编号: 596566
• 分子式: C17H21N3O3S2
• 平均质量: 379.49694
• 单一同位素质量: 379.10243355
• SMILES: S(=O)(=O)(N1C(CCC1)C)c1cc(C(=O)N(Cc2nccs2)C)ccc1
• Canonical SMILES: CC1CCCN1S(=O)(=O)c1cccc(c1)C(=O)N(Cc1nccs1)C
• InChI: InChI=1S/C17H21N3O3S2/c1-13-5-4-9-20(13)25(22,23)15-7-3-6-14(11-15)17(21)19(2)12-16-18-8-10-24-16/h3,6-8,10-11,13H,4-5,9,12H2,1-2H3
• InChIKey: FKKLXWITAXDHLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-[(2-methylpyrrolidin-1-yl)sulfonyl]-N-(1,3-thiazol-2-ylmethyl)benzamide
• IUPAC传统名: N-methyl-3-(2-methylpyrrolidin-1-ylsulfonyl)-N-(1,3-thiazol-2-ylmethyl)benzamide
• 别名: N-methyl-3-[(2-methylpyrrolidin-1-yl)sulfonyl]-N-(1,3-thiazol-2-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6032324
• LogD (pH = 7.4): 1.6034236
• Log P: 1.603426
• 摩尔折射率: 97.9889 cm^3
• 极化性: 38.02634 Å^3
• 极化表面积: 70.58 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: 1.92
• LOG S: -3.61
• 极化表面积: 70.58 Å^2
• 可自由旋转的化学键: 4