N,N-dimethyl-3-[2-(2-phenylethyl)morpholine-4-carbonyl]aniline

• ChemBase编号: 433559
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: N1(C(=O)c2cc(N(C)C)ccc2)CC(OCC1)CCc1ccccc1
• Canonical SMILES: O=C(c1cccc(c1)N(C)C)N1CCOC(C1)CCc1ccccc1
• InChI: InChI=1S/C21H26N2O2/c1-22(2)19-10-6-9-18(15-19)21(24)23-13-14-25-20(16-23)12-11-17-7-4-3-5-8-17/h3-10,15,20H,11-14,16H2,1-2H3
• InChIKey: CQUFLOZVMXDBTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[2-(2-phenylethyl)morpholine-4-carbonyl]aniline
• IUPAC传统名: N,N-dimethyl-3-[2-(2-phenylethyl)morpholine-4-carbonyl]aniline
• 别名: N,N-dimethyl-3-{[2-(2-phenylethyl)-4-morpholinyl]carbonyl}aniline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6709793
• LogD (pH = 7.4): 3.6781595
• Log P: 3.6782517
• 摩尔折射率: 102.0717 cm^3
• 极化性: 38.516914 Å^3
• 极化表面积: 32.78 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: 2
• 质子供体: 0
• Log P: 3.71
• LOG S: -4.81
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 4