2-[(3-methoxyphenyl)amino]-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}butanamide

• ChemBase编号: 541017
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: c1(c(snn1)CNC(=O)C(Nc1cc(OC)ccc1)CC)C(C)C
• Canonical SMILES: CCC(C(=O)NCc1snnc1C(C)C)Nc1cccc(c1)OC
• InChI: InChI=1S/C17H24N4O2S/c1-5-14(19-12-7-6-8-13(9-12)23-4)17(22)18-10-15-16(11(2)3)20-21-24-15/h6-9,11,14,19H,5,10H2,1-4H3,(H,18,22)
• InChIKey: XKEMXYFRTVLAOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)amino]-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}butanamide
• IUPAC传统名: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-2-[(3-methoxyphenyl)amino]butanamide
• 别名: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-2-[(3-methoxyphenyl)amino]butanamide

理论计算性质

JChem

• Acid pKa: 13.450104
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0947444
• LogD (pH = 7.4): 3.0948963
• Log P: 3.0948985
• 摩尔折射率: 97.024 cm^3
• 极化性: 36.390156 Å^3
• 极化表面积: 76.14 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: 2
• Log P: 2.42
• LOG S: -3.81
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 8