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

• ChemBase编号: 628724
• 分子式: C21H23N3OS
• 平均质量: 365.49182
• 单一同位素质量: 365.15618337
• SMILES: n1c(c(sc1)CCC(=O)NC(c1cc(c(cc1)C)C)c1cnccc1)C
• Canonical SMILES: O=C(NC(c1ccc(c(c1)C)C)c1cccnc1)CCc1scnc1C
• InChI: InChI=1S/C21H23N3OS/c1-14-6-7-17(11-15(14)2)21(18-5-4-10-22-12-18)24-20(25)9-8-19-16(3)23-13-26-19/h4-7,10-13,21H,8-9H2,1-3H3,(H,24,25)
• InChIKey: KXCBNUAYOHACKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.986915
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6483319
• LogD (pH = 7.4): 3.7118921
• Log P: 3.7127821
• 摩尔折射率: 105.2444 cm^3
• 极化性: 40.24175 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: 2.72
• LOG S: -2.89
• 极化表面积: 54.88 Å^2
• 可自由旋转的化学键: 6