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

• ChemBase编号: 644459
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(nc(cs1)CNC(=O)c1ccc(N2C(=O)CCC2)cc1)N1CCCC1
• Canonical SMILES: O=C(c1ccc(cc1)N1CCCC1=O)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C19H22N4O2S/c24-17-4-3-11-23(17)16-7-5-14(6-8-16)18(25)20-12-15-13-26-19(21-15)22-9-1-2-10-22/h5-8,13H,1-4,9-12H2,(H,20,25)
• InChIKey: KMYWZSHGCPJBKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.71
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 0.95

JChem

• 摩尔折射率: 101.649 cm^3
• 极化性: 38.006588 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.637519
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0387921
• LogD (pH = 7.4): 2.039166
• Log P: 2.0391707