2-[4-({4-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)morpholin-3-yl]-N,N-dimethylacetamide

• ChemBase编号: 564928
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: C(C(=O)N(C)C)C1N(Cc2ccc(cc2)OCCn2cncc2)CCOC1
• Canonical SMILES: O=C(N(C)C)CC1COCCN1Cc1ccc(cc1)OCCn1cncc1
• InChI: InChI=1S/C20H28N4O3/c1-22(2)20(25)13-18-15-26-11-10-24(18)14-17-3-5-19(6-4-17)27-12-9-23-8-7-21-16-23/h3-8,16,18H,9-15H2,1-2H3
• InChIKey: FDCYFKDORGLWHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({4-[2-(1H-imidazol-1-yl)ethoxy]phenyl}methyl)morpholin-3-yl]-N,N-dimethylacetamide
• IUPAC传统名: 2-[4-({4-[2-(imidazol-1-yl)ethoxy]phenyl}methyl)morpholin-3-yl]-N,N-dimethylacetamide
• 别名: 2-(4-{4-[2-(1H-imidazol-1-yl)ethoxy]benzyl}-3-morpholinyl)-N,N-dimethylacetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1891432
• LogD (pH = 7.4): 0.64584005
• Log P: 0.86057043
• 摩尔折射率: 104.1487 cm^3
• 极化性: 40.290424 Å^3
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.05
• LOG S: -3.18
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 8