2-(4-methoxy-3-methylphenyl)-N-[2-(4-methylmorpholin-2-yl)ethyl]acetamide

• ChemBase编号: 615179
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: N1(CC(OCC1)CCNC(=O)Cc1cc(c(cc1)OC)C)C
• Canonical SMILES: COc1ccc(cc1C)CC(=O)NCCC1OCCN(C1)C
• InChI: InChI=1S/C17H26N2O3/c1-13-10-14(4-5-16(13)21-3)11-17(20)18-7-6-15-12-19(2)8-9-22-15/h4-5,10,15H,6-9,11-12H2,1-3H3,(H,18,20)
• InChIKey: RVQQIOXJEWVAKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxy-3-methylphenyl)-N-[2-(4-methylmorpholin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-(4-methoxy-3-methylphenyl)-N-[2-(4-methylmorpholin-2-yl)ethyl]acetamide
• 别名: 2-(4-methoxy-3-methylphenyl)-N-[2-(4-methylmorpholin-2-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.776983
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.390554
• LogD (pH = 7.4): 1.0941281
• Log P: 1.3033485
• 摩尔折射率: 87.2181 cm^3
• 极化性: 33.88092 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.79
• LOG S: -2.11
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6