4-(4-ethoxy-3-methylphenyl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-4-oxobutanamide

• ChemBase编号: 659977
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: c1(c(nns1)C)CN(C(=O)CCC(=O)c1cc(c(cc1)OCC)C)C
• Canonical SMILES: CCOc1ccc(cc1C)C(=O)CCC(=O)N(Cc1snnc1C)C
• InChI: InChI=1S/C18H23N3O3S/c1-5-24-16-8-6-14(10-12(16)2)15(22)7-9-18(23)21(4)11-17-13(3)19-20-25-17/h6,8,10H,5,7,9,11H2,1-4H3
• InChIKey: QWAUQUMPSFSUMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethoxy-3-methylphenyl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-4-oxobutanamide
• IUPAC传统名: 4-(4-ethoxy-3-methylphenyl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-4-oxobutanamide
• 别名: 4-(4-ethoxy-3-methylphenyl)-N-methyl-N-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]-4-oxobutanamide

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.79
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 8

JChem

• 质子供体: 0
• LogD (pH = 5.5): 2.285743
• LogD (pH = 7.4): 2.285744
• Log P: 2.285744
• 摩尔折射率: 98.5089 cm^3
• 极化性: 37.081875 Å^3
• 极化表面积: 72.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 15.165092
• 质子受体: 5