3-[(2-methylpyrrolidin-1-yl)sulfonyl]-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide

• ChemBase编号: 499899
• 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)NCCc2ncsc2)ccc1
• Canonical SMILES: CC1CCCN1S(=O)(=O)c1cccc(c1)C(=O)NCCc1cscn1
• InChI: InChI=1S/C17H21N3O3S2/c1-13-4-3-9-20(13)25(22,23)16-6-2-5-14(10-16)17(21)18-8-7-15-11-24-12-19-15/h2,5-6,10-13H,3-4,7-9H2,1H3,(H,18,21)
• InChIKey: VDSLRCHRKOFVCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-methylpyrrolidin-1-yl)sulfonyl]-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide
• IUPAC传统名: 3-(2-methylpyrrolidin-1-ylsulfonyl)-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide
• 别名: 3-[(2-methylpyrrolidin-1-yl)sulfonyl]-N-[2-(1,3-thiazol-4-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.006057
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.624779
• LogD (pH = 7.4): 1.6250644
• Log P: 1.6250681
• 摩尔折射率: 97.9424 cm^3
• 极化性: 38.025032 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.56
• LOG S: -3.3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 5