N'-[(3-chlorophenyl)methyl]-N'-(2-methylpropyl)-N-(1,3,4-thiadiazol-2-yl)ethanediamide

• ChemBase编号: 636919
• 分子式: C15H17ClN4O2S
• 平均质量: 352.83908
• 单一同位素质量: 352.07607448
• SMILES: C(=O)(Nc1scnn1)C(=O)N(Cc1cc(Cl)ccc1)CC(C)C
• Canonical SMILES: CC(CN(C(=O)C(=O)Nc1nncs1)Cc1cccc(c1)Cl)C
• InChI: InChI=1S/C15H17ClN4O2S/c1-10(2)7-20(8-11-4-3-5-12(16)6-11)14(22)13(21)18-15-19-17-9-23-15/h3-6,9-10H,7-8H2,1-2H3,(H,18,19,21)
• InChIKey: KTBNNUYQPMKCDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-[(3-chlorophenyl)methyl]-N'-(2-methylpropyl)-N-(1,3,4-thiadiazol-2-yl)ethanediamide
• IUPAC传统名: N'-[(3-chlorophenyl)methyl]-N'-(2-methylpropyl)-N-(1,3,4-thiadiazol-2-yl)ethanediamide
• 别名: N-(3-chlorobenzyl)-N-isobutyl-N'-1,3,4-thiadiazol-2-ylethanediamide

理论计算性质

JChem

• Acid pKa: 9.623306
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8430455
• LogD (pH = 7.4): 2.840617
• Log P: 2.843077
• 摩尔折射率: 92.2976 cm^3
• 极化性: 34.1069 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.34
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 6