4-{2-[(4-methoxyphenyl)methyl]morpholine-4-carbonyl}-N,N-dimethylaniline

• ChemBase编号: 862778
• 分子式: C21H26N2O3
• 平均质量: 354.44274
• 单一同位素质量: 354.1943427
• SMILES: N1(C(=O)c2ccc(N(C)C)cc2)CC(OCC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CC1OCCN(C1)C(=O)c1ccc(cc1)N(C)C
• InChI: InChI=1S/C21H26N2O3/c1-22(2)18-8-6-17(7-9-18)21(24)23-12-13-26-20(15-23)14-16-4-10-19(25-3)11-5-16/h4-11,20H,12-15H2,1-3H3
• InChIKey: CAWDGKINJAZXDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[(4-methoxyphenyl)methyl]morpholine-4-carbonyl}-N,N-dimethylaniline
• IUPAC传统名: 4-{2-[(4-methoxyphenyl)methyl]morpholine-4-carbonyl}-N,N-dimethylaniline
• 别名: (4-{[2-(4-methoxybenzyl)-4-morpholinyl]carbonyl}phenyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0720634
• LogD (pH = 7.4): 3.0759618
• Log P: 3.0760117
• 摩尔折射率: 103.9339 cm^3
• 极化性: 39.26161 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 3.25
• LOG S: -4.2
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3