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

• ChemBase编号: 589523
• 分子式: C24H27ClN2O5
• 平均质量: 458.93458
• 单一同位素质量: 458.16084965
• SMILES: C(=O)(c1c(Cl)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)c1ccccc1Cl
• InChI: InChI=1S/C24H27ClN2O5/c1-24(2)13-16(8-9-32-24)21(28)26-14-15-10-17(23(30)31-3)12-18(11-15)27-22(29)19-6-4-5-7-20(19)25/h4-7,10-12,16H,8-9,13-14H2,1-3H3,(H,26,28)(H,27,29)
• InChIKey: BHUUEWZEKYTDDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.061472
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7354245
• LogD (pH = 7.4): 3.7354157
• Log P: 3.7354248
• 摩尔折射率: 124.1465 cm^3
• 极化性: 47.02222 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: 2.51
• LOG S: -6.25
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 6