N-methyl-2-[methyl(phenyl)amino]-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase编号: 596615
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: n1c(scc1CN(C(=O)CN(c1ccccc1)C)C)C(C)C
• Canonical SMILES: O=C(N(Cc1csc(n1)C(C)C)C)CN(c1ccccc1)C
• InChI: InChI=1S/C17H23N3OS/c1-13(2)17-18-14(12-22-17)10-20(4)16(21)11-19(3)15-8-6-5-7-9-15/h5-9,12-13H,10-11H2,1-4H3
• InChIKey: KSXIQBABIZHOPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[methyl(phenyl)amino]-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-2-[methyl(phenyl)amino]acetamide
• 别名: N~1~-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N~1~,N~2~-dimethyl-N~2~-phenylglycinamide

理论计算性质

JChem

• Acid pKa: 18.562424
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0304122
• LogD (pH = 7.4): 3.0309997
• Log P: 3.031007
• 摩尔折射率: 91.1277 cm^3
• 极化性: 34.692776 Å^3
• 极化表面积: 36.44 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: 2
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.79
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 6