N-[2-(4-methylmorpholin-2-yl)ethyl]-2-(2-methylphenyl)benzamide

• ChemBase编号: 662171
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: c1(c(C(=O)NCCC2OCCN(C2)C)cccc1)c1c(C)cccc1
• Canonical SMILES: CN1CCOC(C1)CCNC(=O)c1ccccc1c1ccccc1C
• InChI: InChI=1S/C21H26N2O2/c1-16-7-3-4-8-18(16)19-9-5-6-10-20(19)21(24)22-12-11-17-15-23(2)13-14-25-17/h3-10,17H,11-15H2,1-2H3,(H,22,24)
• InChIKey: RSJDDPKBOZHQDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methylmorpholin-2-yl)ethyl]-2-(2-methylphenyl)benzamide
• IUPAC传统名: N-[2-(4-methylmorpholin-2-yl)ethyl]-2-(2-methylphenyl)benzamide
• 别名: 2'-methyl-N-[2-(4-methylmorpholin-2-yl)ethyl]biphenyl-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.484855
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4341772
• LogD (pH = 7.4): 2.9188595
• Log P: 3.12808
• 摩尔折射率: 101.8397 cm^3
• 极化性: 40.295105 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.93
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5