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

• ChemBase编号: 714281
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: c1(nc(cs1)CNC(=O)Nc1cc(C(=O)NCC)ccc1)N1CCCC1
• Canonical SMILES: CCNC(=O)c1cccc(c1)NC(=O)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C18H23N5O2S/c1-2-19-16(24)13-6-5-7-14(10-13)21-17(25)20-11-15-12-26-18(22-15)23-8-3-4-9-23/h5-7,10,12H,2-4,8-9,11H2,1H3,(H,19,24)(H2,20,21,25)
• InChIKey: IRXPGTJNVOMCJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.165422
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.1946623
• LogD (pH = 7.4): 2.1950347
• Log P: 2.1950402
• 摩尔折射率: 103.9598 cm^3
• 极化性: 38.04259 Å^3
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.93
• LOG S: -2.72
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 6