methyl 3-{[(2,3-dimethoxyphenyl)formamido]methyl}-5-[(2E)-3-(3-fluorophenyl)prop-2-enamido]benzoate

• ChemBase编号: 328140
• 分子式: C27H25FN2O6
• 平均质量: 492.4956032
• 单一同位素质量: 492.16966475
• SMILES: c1(C(=O)NCc2cc(C(=O)OC)cc(NC(=O)/C=C/c3cc(F)ccc3)c2)c(c(OC)ccc1)OC
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2cccc(c2OC)OC)cc(c1)NC(=O)/C=C/c1cccc(c1)F
• InChI: InChI=1S/C27H25FN2O6/c1-34-23-9-5-8-22(25(23)35-2)26(32)29-16-18-12-19(27(33)36-3)15-21(14-18)30-24(31)11-10-17-6-4-7-20(28)13-17/h4-15H,16H2,1-3H3,(H,29,32)(H,30,31)/b11-10+
• InChIKey: RFMUVFYRLPTJET-ZHACJKMWSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[(2,3-dimethoxyphenyl)formamido]methyl}-5-[(2E)-3-(3-fluorophenyl)prop-2-enamido]benzoate
• IUPAC传统名: methyl 3-{[(2,3-dimethoxyphenyl)formamido]methyl}-5-[(2E)-3-(3-fluorophenyl)prop-2-enamido]benzoate
• 别名: methyl 3-{[(2,3-dimethoxybenzoyl)amino]methyl}-5-{[(2E)-3-(3-fluorophenyl)-2-propenoyl]amino}benzoate

理论计算性质

JChem

• Acid pKa: 13.562615
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.200014
• LogD (pH = 7.4): 4.2000136
• Log P: 4.200014
• 摩尔折射率: 135.093 cm^3
• 极化性: 49.900604 Å^3
• 极化表面积: 102.96 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.73
• LOG S: -7.15
• 极化表面积: 102.96 Å^2
• 可自由旋转的化学键: 7