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

• ChemBase编号: 677593
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: n1(c(ncc1)C)CCC(NC(=O)CCc1c(ncs1)C)c1ccccc1
• Canonical SMILES: O=C(NC(c1ccccc1)CCn1ccnc1C)CCc1scnc1C
• InChI: InChI=1S/C20H24N4OS/c1-15-19(26-14-22-15)8-9-20(25)23-18(17-6-4-3-5-7-17)10-12-24-13-11-21-16(24)2/h3-7,11,13-14,18H,8-10,12H2,1-2H3,(H,23,25)
• InChIKey: NOAQCDUTYMZVQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.20276
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2558974
• LogD (pH = 7.4): 2.024174
• Log P: 2.2690902
• 摩尔折射率: 103.9529 cm^3
• 极化性: 39.88087 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.35
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8