N'-[(5-chloro-2-methoxyphenyl)methyl]-N-cyclopentyl-N'-methylbutanediamide

• ChemBase编号: 319439
• 分子式: C18H25ClN2O3
• 平均质量: 352.8557
• 单一同位素质量: 352.15537035
• SMILES: c1(CN(C(=O)CCC(=O)NC2CCCC2)C)c(ccc(c1)Cl)OC
• Canonical SMILES: COc1ccc(cc1CN(C(=O)CCC(=O)NC1CCCC1)C)Cl
• InChI: InChI=1S/C18H25ClN2O3/c1-21(12-13-11-14(19)7-8-16(13)24-2)18(23)10-9-17(22)20-15-5-3-4-6-15/h7-8,11,15H,3-6,9-10,12H2,1-2H3,(H,20,22)
• InChIKey: CWWSLFJWEKTEOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-[(5-chloro-2-methoxyphenyl)methyl]-N-cyclopentyl-N'-methylbutanediamide
• IUPAC传统名: N'-[(5-chloro-2-methoxyphenyl)methyl]-N-cyclopentyl-N'-methylsuccinamide
• 别名: N-(5-chloro-2-methoxybenzyl)-N'-cyclopentyl-N-methylsuccinamide

理论计算性质

JChem

• Acid pKa: 14.68908
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1842084
• LogD (pH = 7.4): 2.1842084
• Log P: 2.1842084
• 摩尔折射率: 94.1653 cm^3
• 极化性: 36.673897 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.27
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7