N-{2-[2-(benzyloxy)acetamido]-5-methoxyphenyl}-2-methylpropanamide

• ChemBase编号: 677488
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: N(C(=O)C(C)C)c1c(NC(=O)COCc2ccccc2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)NC(=O)C(C)C)NC(=O)COCc1ccccc1
• InChI: InChI=1S/C20H24N2O4/c1-14(2)20(24)22-18-11-16(25-3)9-10-17(18)21-19(23)13-26-12-15-7-5-4-6-8-15/h4-11,14H,12-13H2,1-3H3,(H,21,23)(H,22,24)
• InChIKey: VCLHSRPOCJTPOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(benzyloxy)acetamido]-5-methoxyphenyl}-2-methylpropanamide
• IUPAC传统名: N-{2-[2-(benzyloxy)acetamido]-5-methoxyphenyl}-2-methylpropanamide
• 别名: N-(2-{[(benzyloxy)acetyl]amino}-5-methoxyphenyl)-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 12.134084
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.084869
• LogD (pH = 7.4): 3.0848613
• Log P: 3.084869
• 摩尔折射率: 102.5146 cm^3
• 极化性: 38.414722 Å^3
• 极化表面积: 76.66 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: 4
• 质子供体: 2
• Log P: 2.52
• LOG S: -3.95
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 8