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

• ChemBase编号: 647311
• 分子式: C18H20N2O3
• 平均质量: 312.363
• 单一同位素质量: 312.14739251
• SMILES: C(=O)(CC(=O)Nc1c(C)cccc1)N(Cc1occc1)CC=C
• Canonical SMILES: C=CCN(C(=O)CC(=O)Nc1ccccc1C)Cc1ccco1
• InChI: InChI=1S/C18H20N2O3/c1-3-10-20(13-15-8-6-11-23-15)18(22)12-17(21)19-16-9-5-4-7-14(16)2/h3-9,11H,1,10,12-13H2,2H3,(H,19,21)
• InChIKey: OXAAZSMTTTVJPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.109676
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7729852
• LogD (pH = 7.4): 2.7729843
• Log P: 2.7729852
• 摩尔折射率: 90.0881 cm^3
• 极化性: 33.605637 Å^3

Provided by Chembridge

• 极化表面积: 62.55 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.31