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

• ChemBase编号: 596483
• 分子式: C24H28N2O5
• 平均质量: 424.48952
• 单一同位素质量: 424.19982201
• SMILES: C(=O)(Nc1cc(C(=O)OC)cc(c1)CNC(=O)C1CC(OCC1)(C)C)c1ccccc1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)C2CCOC(C2)(C)C)cc(c1)NC(=O)c1ccccc1
• InChI: InChI=1S/C24H28N2O5/c1-24(2)14-18(9-10-31-24)21(27)25-15-16-11-19(23(29)30-3)13-20(12-16)26-22(28)17-7-5-4-6-8-17/h4-8,11-13,18H,9-10,14-15H2,1-3H3,(H,25,27)(H,26,28)
• InChIKey: PJNONYAZOIWJEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.995486
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1313798
• LogD (pH = 7.4): 3.1313791
• Log P: 3.13138
• 摩尔折射率: 119.3417 cm^3
• 极化性: 45.10901 Å^3
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.56
• LOG S: -5.72
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 6