3-(4-methyl-1,3-thiazol-5-yl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}propanamide

• ChemBase编号: 823486
• 分子式: C18H23N3OS
• 平均质量: 329.45972
• 单一同位素质量: 329.15618337
• SMILES: n1c(c(sc1)CCC(=O)NCc1cc(N2CCCC2)ccc1)C
• Canonical SMILES: O=C(CCc1scnc1C)NCc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C18H23N3OS/c1-14-17(23-13-20-14)7-8-18(22)19-12-15-5-4-6-16(11-15)21-9-2-3-10-21/h4-6,11,13H,2-3,7-10,12H2,1H3,(H,19,22)
• InChIKey: OKVOUFNPNOGLJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}propanamide
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-N-{[3-(pyrrolidin-1-yl)phenyl]methyl}propanamide
• 别名: 3-(4-methyl-1,3-thiazol-5-yl)-N-(3-pyrrolidin-1-ylbenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.460942
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5394623
• LogD (pH = 7.4): 2.6318984
• Log P: 2.633213
• 摩尔折射率: 95.0057 cm^3
• 极化性: 35.801437 Å^3
• 极化表面积: 45.23 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: 2
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.09
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6