N-cyclopentyl-N'-[1-(2-methoxyphenyl)propan-2-yl]-N'-methylbutanediamide

• ChemBase编号: 337372
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: C(=O)(N(C(Cc1c(OC)cccc1)C)C)CCC(=O)NC1CCCC1
• Canonical SMILES: COc1ccccc1CC(N(C(=O)CCC(=O)NC1CCCC1)C)C
• InChI: InChI=1S/C20H30N2O3/c1-15(14-16-8-4-7-11-18(16)25-3)22(2)20(24)13-12-19(23)21-17-9-5-6-10-17/h4,7-8,11,15,17H,5-6,9-10,12-14H2,1-3H3,(H,21,23)
• InChIKey: QYBNFBCOUOPKPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N'-[1-(2-methoxyphenyl)propan-2-yl]-N'-methylbutanediamide
• IUPAC传统名: N-cyclopentyl-N'-[1-(2-methoxyphenyl)propan-2-yl]-N'-methylsuccinamide
• 别名: N'-cyclopentyl-N-[2-(2-methoxyphenyl)-1-methylethyl]-N-methylsuccinamide

理论计算性质

JChem

• Acid pKa: 15.541627
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2854
• LogD (pH = 7.4): 2.2854
• Log P: 2.2854
• 摩尔折射率: 98.5343 cm^3
• 极化性: 38.472607 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.08
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 8