N-(2,3-dimethylphenyl)-2-{[3-(4-methyl-1,3-thiazol-5-yl)propyl]amino}acetamide

• ChemBase编号: 764941
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: n1c(c(sc1)CCCNCC(=O)Nc1c(c(ccc1)C)C)C
• Canonical SMILES: O=C(Nc1cccc(c1C)C)CNCCCc1scnc1C
• InChI: InChI=1S/C17H23N3OS/c1-12-6-4-7-15(13(12)2)20-17(21)10-18-9-5-8-16-14(3)19-11-22-16/h4,6-7,11,18H,5,8-10H2,1-3H3,(H,20,21)
• InChIKey: ZALXRWPPPUGFMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dimethylphenyl)-2-{[3-(4-methyl-1,3-thiazol-5-yl)propyl]amino}acetamide
• IUPAC传统名: N-(2,3-dimethylphenyl)-2-{[3-(4-methyl-1,3-thiazol-5-yl)propyl]amino}acetamide
• 别名: N-(2,3-dimethylphenyl)-2-{[3-(4-methyl-1,3-thiazol-5-yl)propyl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 13.65667
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.241175
• LogD (pH = 7.4): 1.8721302
• Log P: 3.126555
• 摩尔折射率: 92.8443 cm^3
• 极化性: 34.831844 Å^3
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.16
• LOG S: -3.36
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 7