3-(4-methyl-1,3-thiazol-5-yl)-N-[(4-methylphenyl)(pyridin-4-yl)methyl]propanamide

• ChemBase编号: 847874
• 分子式: C20H21N3OS
• 平均质量: 351.46524
• 单一同位素质量: 351.14053331
• SMILES: n1c(c(sc1)CCC(=O)NC(c1ccc(cc1)C)c1ccncc1)C
• Canonical SMILES: Cc1ccc(cc1)C(c1ccncc1)NC(=O)CCc1scnc1C
• InChI: InChI=1S/C20H21N3OS/c1-14-3-5-16(6-4-14)20(17-9-11-21-12-10-17)23-19(24)8-7-18-15(2)22-13-25-18/h3-6,9-13,20H,7-8H2,1-2H3,(H,23,24)
• InChIKey: YNEJTGRPGCSSTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-N-[(4-methylphenyl)(pyridin-4-yl)methyl]propanamide
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-N-[(4-methylphenyl)(pyridin-4-yl)methyl]propanamide
• 别名: N-[(4-methylphenyl)(pyridin-4-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.95702
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.092743
• LogD (pH = 7.4): 3.197793
• Log P: 3.1993608
• 摩尔折射率: 100.2032 cm^3
• 极化性: 38.477123 Å^3
• 极化表面积: 54.88 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: 2.19
• LOG S: -2.33
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 6