methyl 3-(2-methoxybenzamido)-5-(pent-4-enamidomethyl)benzoate

• ChemBase编号: 375357
• 分子式: C22H24N2O5
• 平均质量: 396.43636
• 单一同位素质量: 396.16852188
• SMILES: C(=O)(c1c(OC)cccc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)CCC=C
• Canonical SMILES: C=CCCC(=O)NCc1cc(cc(c1)C(=O)OC)NC(=O)c1ccccc1OC
• InChI: InChI=1S/C22H24N2O5/c1-4-5-10-20(25)23-14-15-11-16(22(27)29-3)13-17(12-15)24-21(26)18-8-6-7-9-19(18)28-2/h4,6-9,11-13H,1,5,10,14H2,2-3H3,(H,23,25)(H,24,26)
• InChIKey: SDTJRRTTZIFZIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-methoxybenzamido)-5-(pent-4-enamidomethyl)benzoate
• IUPAC传统名: methyl 3-(2-methoxybenzamido)-5-(pent-4-enamidomethyl)benzoate
• 别名: methyl 3-[(2-methoxybenzoyl)amino]-5-[(4-pentenoylamino)methyl]benzoate

理论计算性质

JChem

• Acid pKa: 12.144329
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1412363
• LogD (pH = 7.4): 3.1412292
• Log P: 3.1412365
• 摩尔折射率: 111.8702 cm^3
• 极化性: 41.89786 Å^3
• 极化表面积: 93.73 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: 5
• 质子供体: 2
• Log P: 3.04
• LOG S: -5.04
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 8