methyl 3-{[(2,2-dimethyloxan-4-yl)formamido]methyl}-5-(2-methoxybenzamido)benzoate

• ChemBase编号: 481292
• 分子式: C25H30N2O6
• 平均质量: 454.5155
• 单一同位素质量: 454.21038669
• SMILES: C(=O)(c1c(OC)cccc1)Nc1cc(C(=O)OC)cc(c1)CNC(=O)C1CC(OCC1)(C)C
• Canonical SMILES: COC(=O)c1cc(CNC(=O)C2CCOC(C2)(C)C)cc(c1)NC(=O)c1ccccc1OC
• InChI: InChI=1S/C25H30N2O6/c1-25(2)14-17(9-10-33-25)22(28)26-15-16-11-18(24(30)32-4)13-19(12-16)27-23(29)20-7-5-6-8-21(20)31-3/h5-8,11-13,17H,9-10,14-15H2,1-4H3,(H,26,28)(H,27,29)
• InChIKey: PNJGHECIQMTRRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{[(2,2-dimethyloxan-4-yl)formamido]methyl}-5-(2-methoxybenzamido)benzoate
• IUPAC传统名: methyl 3-{[(2,2-dimethyloxan-4-yl)formamido]methyl}-5-(2-methoxybenzamido)benzoate
• 别名: methyl 3-({[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]amino}methyl)-5-[(2-methoxybenzoyl)amino]benzoate

理论计算性质

JChem

• Acid pKa: 12.144369
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9737086
• LogD (pH = 7.4): 2.9737015
• Log P: 2.9737089
• 摩尔折射率: 125.8049 cm^3
• 极化性: 47.643524 Å^3
• 极化表面积: 102.96 Å^2
• 可自由旋转的化学键: 8
• 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: -5.7
• 极化表面积: 102.96 Å^2
• 可自由旋转的化学键: 6