N'-(2-ethoxyphenyl)-N-(furan-2-ylmethyl)-N-(prop-2-en-1-yl)propanediamide

• ChemBase编号: 612193
• 分子式: C19H22N2O4
• 平均质量: 342.38898
• 单一同位素质量: 342.15795719
• SMILES: C(=O)(CC(=O)Nc1c(OCC)cccc1)N(Cc1occc1)CC=C
• Canonical SMILES: C=CCN(C(=O)CC(=O)Nc1ccccc1OCC)Cc1ccco1
• InChI: InChI=1S/C19H22N2O4/c1-3-11-21(14-15-8-7-12-25-15)19(23)13-18(22)20-16-9-5-6-10-17(16)24-4-2/h3,5-10,12H,1,4,11,13-14H2,2H3,(H,20,22)
• InChIKey: IJXGEBLZSMDCNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(2-ethoxyphenyl)-N-(furan-2-ylmethyl)-N-(prop-2-en-1-yl)propanediamide
• IUPAC传统名: N'-(2-ethoxyphenyl)-N-(furan-2-ylmethyl)-N-(prop-2-en-1-yl)propanediamide
• 别名: N-allyl-N'-(2-ethoxyphenyl)-N-(2-furylmethyl)malonamide

理论计算性质

JChem

• Acid pKa: 12.156395
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4587004
• LogD (pH = 7.4): 2.4586933
• Log P: 2.4587004
• 摩尔折射率: 96.2587 cm^3
• 极化性: 36.210682 Å^3
• 极化表面积: 71.78 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: 4
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.67
• 极化表面积: 71.78 Å^2
• 可自由旋转的化学键: 9