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

• ChemBase编号: 718836
• 分子式: C25H26N2O4
• 平均质量: 418.48494
• 单一同位素质量: 418.18925732
• SMILES: N(C(=O)/C=C/c1ccc(cc1)OC)(Cc1cc(c(cc1)OC)OC)Cc1ccncc1
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)N(Cc1ccc(c(c1)OC)OC)Cc1ccncc1
• InChI: InChI=1S/C25H26N2O4/c1-29-22-8-4-19(5-9-22)7-11-25(28)27(17-20-12-14-26-15-13-20)18-21-6-10-23(30-2)24(16-21)31-3/h4-16H,17-18H2,1-3H3/b11-7+
• InChIKey: UIWPAIQYLMDQTR-YRNVUSSQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.425158
• LogD (pH = 7.4): 3.5331364
• Log P: 3.5347557
• 摩尔折射率: 121.1334 cm^3
• 极化性: 46.411808 Å^3
• 极化表面积: 60.89 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: 5
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.98
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 6