(2E)-N-cyclopropyl-3-(3-fluorophenyl)-N-{[3-(furan-2-ylmethoxy)-4-methoxyphenyl]methyl}prop-2-enamide

• ChemBase编号: 782080
• 分子式: C25H24FNO4
• 平均质量: 421.4607632
• 单一同位素质量: 421.16893647
• SMILES: N(C(=O)/C=C/c1cc(F)ccc1)(C1CC1)Cc1cc(OCc2occc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCc1ccco1)CN(C(=O)/C=C/c1cccc(c1)F)C1CC1
• InChI: InChI=1S/C25H24FNO4/c1-29-23-11-7-19(15-24(23)31-17-22-6-3-13-30-22)16-27(21-9-10-21)25(28)12-8-18-4-2-5-20(26)14-18/h2-8,11-15,21H,9-10,16-17H2,1H3/b12-8+
• InChIKey: NXEVAUZRRUOJKL-XYOKQWHBSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-cyclopropyl-3-(3-fluorophenyl)-N-{[3-(furan-2-ylmethoxy)-4-methoxyphenyl]methyl}prop-2-enamide
• IUPAC传统名: (2E)-N-cyclopropyl-3-(3-fluorophenyl)-N-{[3-(furan-2-ylmethoxy)-4-methoxyphenyl]methyl}prop-2-enamide
• 别名: (2E)-N-cyclopropyl-3-(3-fluorophenyl)-N-[3-(2-furylmethoxy)-4-methoxybenzyl]acrylamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.578612
• LogD (pH = 7.4): 4.578613
• Log P: 4.578613
• 摩尔折射率: 116.6456 cm^3
• 极化性: 44.273556 Å^3
• 极化表面积: 51.91 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: 0
• Log P: 4.56
• LOG S: -5.59
• 极化表面积: 51.91 Å^2
• 可自由旋转的化学键: 8