N-(furan-2-ylmethyl)-N'-[2-(methylsulfanyl)phenyl]-N-(prop-2-en-1-yl)butanediamide

• ChemBase编号: 680984
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: C(=O)(N(Cc1occc1)CC=C)CCC(=O)Nc1c(SC)cccc1
• Canonical SMILES: C=CCN(C(=O)CCC(=O)Nc1ccccc1SC)Cc1ccco1
• InChI: InChI=1S/C19H22N2O3S/c1-3-12-21(14-15-7-6-13-24-15)19(23)11-10-18(22)20-16-8-4-5-9-17(16)25-2/h3-9,13H,1,10-12,14H2,2H3,(H,20,22)
• InChIKey: FJUZMLBUYICAAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N'-[2-(methylsulfanyl)phenyl]-N-(prop-2-en-1-yl)butanediamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N'-[2-(methylsulfanyl)phenyl]-N-(prop-2-en-1-yl)succinamide
• 别名: N-allyl-N-(2-furylmethyl)-N'-[2-(methylthio)phenyl]succinamide

理论计算性质

JChem

• Acid pKa: 13.134188
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.820415
• LogD (pH = 7.4): 2.8204143
• Log P: 2.8204153
• 摩尔折射率: 102.355 cm^3
• 极化性: 38.569633 Å^3
• 极化表面积: 62.55 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: 2.91
• LOG S: -4.3
• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 9