N-(2,4-dimethylphenyl)-3-{[4-methyl-2-(propan-2-yl)-1,3-thiazol-5-yl]formamido}propanamide

• ChemBase编号: 761611
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCCC(=O)Nc1c(cc(cc1)C)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)C)CCNC(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C19H25N3O2S/c1-11(2)19-21-14(5)17(25-19)18(24)20-9-8-16(23)22-15-7-6-12(3)10-13(15)4/h6-7,10-11H,8-9H2,1-5H3,(H,20,24)(H,22,23)
• InChIKey: UYCDQXKCNZKKLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,4-dimethylphenyl)-3-{[4-methyl-2-(propan-2-yl)-1,3-thiazol-5-yl]formamido}propanamide
• IUPAC传统名: N-(2,4-dimethylphenyl)-3-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)formamido]propanamide
• 别名: N-{3-[(2,4-dimethylphenyl)amino]-3-oxopropyl}-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.803351
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.512834
• LogD (pH = 7.4): 3.5128913
• Log P: 3.512892
• 摩尔折射率: 102.4029 cm^3
• 极化性: 38.01479 Å^3
• 极化表面积: 71.09 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: 2
• Log P: 3.23
• LOG S: -4.58
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 6