methyl 3-(2-chlorobenzamido)-5-{[3-(pyridin-3-yl)propanamido]methyl}benzoate

• ChemBase编号: 354563
• 分子式: C24H22ClN3O4
• 平均质量: 451.90218
• 单一同位素质量: 451.12988388
• SMILES: C(=O)(c1c(Cl)cccc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)CCc1cnccc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)CCc2cccnc2)cc(c1)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C24H22ClN3O4/c1-32-24(31)18-11-17(15-27-22(29)9-8-16-5-4-10-26-14-16)12-19(13-18)28-23(30)20-6-2-3-7-21(20)25/h2-7,10-14H,8-9,15H2,1H3,(H,27,29)(H,28,30)
• InChIKey: JWZNDPUYSCVERC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(2-chlorobenzamido)-5-{[3-(pyridin-3-yl)propanamido]methyl}benzoate
• IUPAC传统名: methyl 3-(2-chlorobenzamido)-5-{[3-(pyridin-3-yl)propanamido]methyl}benzoate
• 别名: methyl 3-[(2-chlorobenzoyl)amino]-5-({[3-(3-pyridinyl)propanoyl]amino}methyl)benzoate

理论计算性质

JChem

• Acid pKa: 12.060677
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.5865915
• LogD (pH = 7.4): 3.6771722
• Log P: 3.6785033
• 摩尔折射率: 123.5048 cm^3
• 极化性: 46.52553 Å^3
• 极化表面积: 97.39 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: 2
• Log P: 2.44
• LOG S: -6.09
• 极化表面积: 97.39 Å^2
• 可自由旋转的化学键: 8