(2E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(3-fluorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide

• ChemBase编号: 558887
• 分子式: C24H23FN2O3
• 平均质量: 406.4494232
• 单一同位素质量: 406.16927083
• SMILES: N(C(=O)/C=C/c1cc(F)ccc1)(Cc1cnccc1)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CN(C(=O)/C=C/c1cccc(c1)F)Cc1cccnc1
• InChI: InChI=1S/C24H23FN2O3/c1-29-22-10-8-19(14-23(22)30-2)16-27(17-20-6-4-12-26-15-20)24(28)11-9-18-5-3-7-21(25)13-18/h3-15H,16-17H2,1-2H3/b11-9+
• InChIKey: JJOBNJKDPBRYOL-PKNBQFBNSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(3-fluorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
• IUPAC传统名: (2E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(3-fluorophenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
• 别名: (2E)-N-(3,4-dimethoxybenzyl)-3-(3-fluorophenyl)-N-(3-pyridinylmethyl)acrylamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.762877
• LogD (pH = 7.4): 3.8341198
• Log P: 3.835129
• 摩尔折射率: 114.8866 cm^3
• 极化性: 43.545918 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.34
• LOG S: -4.58
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 6