N'-(prop-2-en-1-yl)-N-[2-(propan-2-yl)phenyl]-N'-(pyridin-2-ylmethyl)butanediamide

• ChemBase编号: 664908
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: C(=O)(N(Cc1ncccc1)CC=C)CCC(=O)Nc1c(C(C)C)cccc1
• Canonical SMILES: C=CCN(C(=O)CCC(=O)Nc1ccccc1C(C)C)Cc1ccccn1
• InChI: InChI=1S/C22H27N3O2/c1-4-15-25(16-18-9-7-8-14-23-18)22(27)13-12-21(26)24-20-11-6-5-10-19(20)17(2)3/h4-11,14,17H,1,12-13,15-16H2,2-3H3,(H,24,26)
• InChIKey: MHOKZSAPNFDGIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(prop-2-en-1-yl)-N-[2-(propan-2-yl)phenyl]-N'-(pyridin-2-ylmethyl)butanediamide
• IUPAC传统名: N-(2-isopropylphenyl)-N'-(prop-2-en-1-yl)-N'-(pyridin-2-ylmethyl)succinamide
• 别名: N-allyl-N'-(2-isopropylphenyl)-N-(pyridin-2-ylmethyl)succinamide

理论计算性质

JChem

• Acid pKa: 14.196983
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2230873
• LogD (pH = 7.4): 3.2405326
• Log P: 3.24076
• 摩尔折射率: 108.7169 cm^3
• 极化性: 41.36777 Å^3
• 极化表面积: 62.3 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: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -2.62
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 9