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

• ChemBase编号: 646829
• 分子式: C25H25N3O5
• 平均质量: 447.4831
• 单一同位素质量: 447.17942092
• SMILES: C(=O)(Nc1cc(C(=O)OC)cc(c1)CNC(=O)CCc1cnccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)Nc1cc(CNC(=O)CCc2cccnc2)cc(c1)C(=O)OC
• InChI: InChI=1S/C25H25N3O5/c1-32-22-7-3-6-19(14-22)24(30)28-21-12-18(11-20(13-21)25(31)33-2)16-27-23(29)9-8-17-5-4-10-26-15-17/h3-7,10-15H,8-9,16H2,1-2H3,(H,27,29)(H,28,30)
• InChIKey: XMYPMWIZXBTCIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.363055
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.8248756
• LogD (pH = 7.4): 2.9154608
• Log P: 2.9167874
• 摩尔折射率: 125.1632 cm^3
• 极化性: 47.149338 Å^3
• 极化表面积: 106.62 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: 2.61
• LOG S: -5.46
• 极化表面积: 106.62 Å^2
• 可自由旋转的化学键: 8