N-(2-methoxy-5-methylphenyl)-2-[(2-methyloxolan-2-yl)formamido]acetamide

• ChemBase编号: 749927
• 分子式: C16H22N2O4
• 平均质量: 306.35688
• 单一同位素质量: 306.15795719
• SMILES: C(=O)(C1(OCCC1)C)NCC(=O)Nc1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)CNC(=O)C1(C)CCCO1)C
• InChI: InChI=1S/C16H22N2O4/c1-11-5-6-13(21-3)12(9-11)18-14(19)10-17-15(20)16(2)7-4-8-22-16/h5-6,9H,4,7-8,10H2,1-3H3,(H,17,20)(H,18,19)
• InChIKey: UAOAEMHJPQMSDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxy-5-methylphenyl)-2-[(2-methyloxolan-2-yl)formamido]acetamide
• IUPAC传统名: N-(2-methoxy-5-methylphenyl)-2-[(2-methyloxolan-2-yl)formamido]acetamide
• 别名: N-{2-[(2-methoxy-5-methylphenyl)amino]-2-oxoethyl}-2-methyltetrahydrofuran-2-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 11.844258
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.337821
• LogD (pH = 7.4): 1.3378067
• Log P: 1.3378211
• 摩尔折射率: 83.6819 cm^3
• 极化性: 31.745476 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.03
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 5