2-{2-[2-(dimethylamino)ethyl]morpholine-4-carbonyl}-N,N-dimethylaniline

• ChemBase编号: 455710
• 分子式: C17H27N3O2
• 平均质量: 305.41518
• 单一同位素质量: 305.21032712
• SMILES: C(=O)(c1c(N(C)C)cccc1)N1CC(OCC1)CCN(C)C
• Canonical SMILES: CN(CCC1OCCN(C1)C(=O)c1ccccc1N(C)C)C
• InChI: InChI=1S/C17H27N3O2/c1-18(2)10-9-14-13-20(11-12-22-14)17(21)15-7-5-6-8-16(15)19(3)4/h5-8,14H,9-13H2,1-4H3
• InChIKey: CXWKKHJTRQLWBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(dimethylamino)ethyl]morpholine-4-carbonyl}-N,N-dimethylaniline
• IUPAC传统名: 2-{2-[2-(dimethylamino)ethyl]morpholine-4-carbonyl}-N,N-dimethylaniline
• 别名: (2-{4-[2-(dimethylamino)benzoyl]-2-morpholinyl}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9629703
• LogD (pH = 7.4): -0.4355825
• Log P: 1.299153
• 摩尔折射率: 90.9876 cm^3
• 极化性: 34.20429 Å^3
• 极化表面积: 36.02 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: 1.71
• LOG S: -1.54
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3