2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-N-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}butanamide

• ChemBase编号: 432915
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: N1(C(=O)c2c(C1)cccc2)C(C(=O)NCc1c(nns1)C(C)C)CC
• Canonical SMILES: CCC(N1Cc2c(C1=O)cccc2)C(=O)NCc1snnc1C(C)C
• InChI: InChI=1S/C18H22N4O2S/c1-4-14(22-10-12-7-5-6-8-13(12)18(22)24)17(23)19-9-15-16(11(2)3)20-21-25-15/h5-8,11,14H,4,9-10H2,1-3H3,(H,19,23)
• InChIKey: WJEPKKMPQRTFNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-oxo-2,3-dihydro-1H-isoindol-2-yl)-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-(1-oxo-3H-isoindol-2-yl)butanamide
• 别名: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)butanamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.8290107
• LogD (pH = 7.4): 2.8290107
• Log P: 2.8290114
• 摩尔折射率: 97.7934 cm^3
• 极化性: 36.687576 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.226363
• 质子受体: 4

Provided by Chembridge

• 质子供体: 1
• Log P: 1.83
• LOG S: -3.38
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4