4-{[methyl(2-methylprop-2-en-1-yl)amino]methyl}-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide

• ChemBase编号: 668384
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: c1(sc(nn1)C)NC(=O)c1ccc(CN(CC(=C)C)C)cc1
• Canonical SMILES: CC(=C)CN(Cc1ccc(cc1)C(=O)Nc1nnc(s1)C)C
• InChI: InChI=1S/C16H20N4OS/c1-11(2)9-20(4)10-13-5-7-14(8-6-13)15(21)17-16-19-18-12(3)22-16/h5-8H,1,9-10H2,2-4H3,(H,17,19,21)
• InChIKey: WFVHOIMZMGGCQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[methyl(2-methylprop-2-en-1-yl)amino]methyl}-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
• IUPAC传统名: 4-{[methyl(2-methylprop-2-en-1-yl)amino]methyl}-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
• 别名: 4-{[methyl(2-methylprop-2-en-1-yl)amino]methyl}-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide

理论计算性质

JChem

• Acid pKa: 10.703941
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.30108115
• LogD (pH = 7.4): 1.4520245
• Log P: 2.5634992
• 摩尔折射率: 92.8241 cm^3
• 极化性: 33.952423 Å^3
• 极化表面积: 58.12 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: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.66
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6