N'-(butan-2-yl)-N-cyclopentyl-N'-(3-phenylprop-2-yn-1-yl)butanediamide

• ChemBase编号: 626006
• 分子式: C22H30N2O2
• 平均质量: 354.4858
• 单一同位素质量: 354.23072821
• SMILES: C(=O)(N(CC#Cc1ccccc1)C(CC)C)CCC(=O)NC1CCCC1
• Canonical SMILES: CCC(N(C(=O)CCC(=O)NC1CCCC1)CC#Cc1ccccc1)C
• InChI: InChI=1S/C22H30N2O2/c1-3-18(2)24(17-9-12-19-10-5-4-6-11-19)22(26)16-15-21(25)23-20-13-7-8-14-20/h4-6,10-11,18,20H,3,7-8,13-17H2,1-2H3,(H,23,25)
• InChIKey: UESOPDOLIOZIAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(butan-2-yl)-N-cyclopentyl-N'-(3-phenylprop-2-yn-1-yl)butanediamide
• IUPAC传统名: N-cyclopentyl-N'-(3-phenylprop-2-yn-1-yl)-N'-(sec-butyl)succinamide
• 别名: N-(sec-butyl)-N'-cyclopentyl-N-(3-phenylprop-2-yn-1-yl)succinamide

理论计算性质

JChem

• Acid pKa: 15.560566
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5075843
• LogD (pH = 7.4): 3.5075843
• Log P: 3.5075843
• 摩尔折射率: 102.2206 cm^3
• 极化性: 40.376522 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.79
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 9