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

• ChemBase编号: 836200
• 分子式: C19H24N2O3S
• 平均质量: 360.47046
• 单一同位素质量: 360.15076364
• SMILES: n1c(scc1CN(C(=O)COc1ccc(C(=O)CC)cc1)C)C(C)C
• Canonical SMILES: CCC(=O)c1ccc(cc1)OCC(=O)N(Cc1csc(n1)C(C)C)C
• InChI: InChI=1S/C19H24N2O3S/c1-5-17(22)14-6-8-16(9-7-14)24-11-18(23)21(4)10-15-12-25-19(20-15)13(2)3/h6-9,12-13H,5,10-11H2,1-4H3
• InChIKey: IQYBCHMGJIWZAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}-2-(4-propanoylphenoxy)acetamide
• IUPAC传统名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-2-(4-propanoylphenoxy)acetamide
• 别名: N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]-N-methyl-2-(4-propionylphenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 16.380903
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.022881
• LogD (pH = 7.4): 3.0234678
• Log P: 3.0234754
• 摩尔折射率: 98.192 cm^3
• 极化性: 37.979668 Å^3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.0
• LOG S: -4.39
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 8