N'-(butan-2-yl)-N-(2-chlorophenyl)-N'-(pyridin-3-ylmethyl)ethanediamide

• ChemBase编号: 761928
• 分子式: C18H20ClN3O2
• 平均质量: 345.8233
• 单一同位素质量: 345.12440458
• SMILES: C(=O)(C(=O)Nc1c(Cl)cccc1)N(Cc1cnccc1)C(CC)C
• Canonical SMILES: CCC(N(C(=O)C(=O)Nc1ccccc1Cl)Cc1cccnc1)C
• InChI: InChI=1S/C18H20ClN3O2/c1-3-13(2)22(12-14-7-6-10-20-11-14)18(24)17(23)21-16-9-5-4-8-15(16)19/h4-11,13H,3,12H2,1-2H3,(H,21,23)
• InChIKey: IHVBBNMLLRYHMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(butan-2-yl)-N-(2-chlorophenyl)-N'-(pyridin-3-ylmethyl)ethanediamide
• IUPAC传统名: N-(2-chlorophenyl)-N'-(pyridin-3-ylmethyl)-N'-(sec-butyl)ethanediamide
• 别名: N-(sec-butyl)-N'-(2-chlorophenyl)-N-(pyridin-3-ylmethyl)ethanediamide

理论计算性质

JChem

• Acid pKa: 10.484731
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1454558
• LogD (pH = 7.4): 3.216362
• Log P: 3.2177105
• 摩尔折射率: 95.2834 cm^3
• 极化性: 36.203865 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 3.14
• LOG S: -3.1
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 6