2-(4-{[3-(2-methylphenyl)phenyl]methyl}morpholin-2-yl)ethan-1-amine

• ChemBase编号: 546576
• 分子式: C20H26N2O
• 平均质量: 310.43324
• 单一同位素质量: 310.20451346
• SMILES: N1(Cc2cc(c3c(C)cccc3)ccc2)CC(OCC1)CCN
• Canonical SMILES: NCCC1OCCN(C1)Cc1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C20H26N2O/c1-16-5-2-3-8-20(16)18-7-4-6-17(13-18)14-22-11-12-23-19(15-22)9-10-21/h2-8,13,19H,9-12,14-15,21H2,1H3
• InChIKey: REGBZMSLQBLELS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(2-methylphenyl)phenyl]methyl}morpholin-2-yl)ethan-1-amine
• IUPAC传统名: 2-(4-{[3-(2-methylphenyl)phenyl]methyl}morpholin-2-yl)ethanamine
• 别名: (2-{4-[(2'-methylbiphenyl-3-yl)methyl]morpholin-2-yl}ethyl)amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.9897616
• LogD (pH = 7.4): 0.1735336
• Log P: 3.1795318
• 摩尔折射率: 96.338 cm^3
• 极化性: 39.063286 Å^3
• 极化表面积: 38.49 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: 2.93
• LOG S: -2.96
• 极化表面积: 38.49 Å^2
• 可自由旋转的化学键: 5