3-{[(4-methyl-1,3-thiazol-2-yl)methyl]sulfamoyl}-N-(pyrrolidin-3-yl)benzamide

• ChemBase编号: 764195
• 分子式: C16H20N4O3S2
• 平均质量: 380.485
• 单一同位素质量: 380.09768252
• SMILES: S(=O)(=O)(NCc1nc(cs1)C)c1cc(C(=O)NC2CCNC2)ccc1
• Canonical SMILES: Cc1csc(n1)CNS(=O)(=O)c1cccc(c1)C(=O)NC1CNCC1
• InChI: InChI=1S/C16H20N4O3S2/c1-11-10-24-15(19-11)9-18-25(22,23)14-4-2-3-12(7-14)16(21)20-13-5-6-17-8-13/h2-4,7,10,13,17-18H,5-6,8-9H2,1H3,(H,20,21)
• InChIKey: VJEOCVRSRNHOCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(4-methyl-1,3-thiazol-2-yl)methyl]sulfamoyl}-N-(pyrrolidin-3-yl)benzamide
• IUPAC传统名: 3-{[(4-methyl-1,3-thiazol-2-yl)methyl]sulfamoyl}-N-(pyrrolidin-3-yl)benzamide
• 别名: 3-({[(4-methyl-1,3-thiazol-2-yl)methyl]amino}sulfonyl)-N-pyrrolidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 9.753718
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.1814878
• LogD (pH = 7.4): -2.6907227
• Log P: -0.71974325
• 摩尔折射率: 96.1182 cm^3
• 极化性: 37.645115 Å^3
• 极化表面积: 100.19 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: 5
• 质子供体: 3
• Log P: 1.31
• LOG S: -3.09
• 极化表面积: 100.19 Å^2
• 可自由旋转的化学键: 5