3-(4-methyl-1,3-thiazol-5-yl)-N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}propanamide

• ChemBase编号: 593353
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: n1(c(ncc1)C)c1c(CNC(=O)CCc2c(ncs2)C)cccc1
• Canonical SMILES: O=C(CCc1scnc1C)NCc1ccccc1n1ccnc1C
• InChI: InChI=1S/C18H20N4OS/c1-13-17(24-12-21-13)7-8-18(23)20-11-15-5-3-4-6-16(15)22-10-9-19-14(22)2/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,20,23)
• InChIKey: SUFRGFRDTNVDPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}propanamide
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-N-{[2-(2-methylimidazol-1-yl)phenyl]methyl}propanamide
• 别名: N-[2-(2-methyl-1H-imidazol-1-yl)benzyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.293157
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0536565
• LogD (pH = 7.4): 1.8719997
• Log P: 2.005601
• 摩尔折射率: 105.4252 cm^3
• 极化性: 36.872925 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 2.08
• LOG S: -3.46
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6