N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3-[(2-methylpyrrolidin-1-yl)sulfonyl]benzamide

• ChemBase编号: 700302
• 分子式: C16H20N4O3S2
• 平均质量: 380.485
• 单一同位素质量: 380.09768252
• SMILES: S(=O)(=O)(N1C(CCC1)C)c1cc(C(=O)NCc2c(nns2)C)ccc1
• Canonical SMILES: CC1CCCN1S(=O)(=O)c1cccc(c1)C(=O)NCc1snnc1C
• InChI: InChI=1S/C16H20N4O3S2/c1-11-5-4-8-20(11)25(22,23)14-7-3-6-13(9-14)16(21)17-10-15-12(2)18-19-24-15/h3,6-7,9,11H,4-5,8,10H2,1-2H3,(H,17,21)
• InChIKey: ZKHKBIVEMOYALI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3-[(2-methylpyrrolidin-1-yl)sulfonyl]benzamide
• IUPAC传统名: N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-3-(2-methylpyrrolidin-1-ylsulfonyl)benzamide
• 别名: 3-[(2-methylpyrrolidin-1-yl)sulfonyl]-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.709175
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5003369
• LogD (pH = 7.4): 1.5003377
• Log P: 1.5003378
• 摩尔折射率: 97.2304 cm^3
• 极化性: 37.138214 Å^3
• 极化表面积: 92.26 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: 5
• 质子供体: 1
• Log P: 2.44
• LOG S: -4.06
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 4