dimethyl(2-{4-[4-(5-methylfuran-2-yl)benzoyl]morpholin-2-yl}ethyl)amine

• ChemBase编号: 343725
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: N1(C(=O)c2ccc(c3oc(cc3)C)cc2)CC(OCC1)CCN(C)C
• Canonical SMILES: CN(CCC1OCCN(C1)C(=O)c1ccc(cc1)c1ccc(o1)C)C
• InChI: InChI=1S/C20H26N2O3/c1-15-4-9-19(25-15)16-5-7-17(8-6-16)20(23)22-12-13-24-18(14-22)10-11-21(2)3/h4-9,18H,10-14H2,1-3H3
• InChIKey: IVCVDIDMSRNVEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(2-{4-[4-(5-methylfuran-2-yl)benzoyl]morpholin-2-yl}ethyl)amine
• IUPAC传统名: dimethyl(2-{4-[4-(5-methylfuran-2-yl)benzoyl]morpholin-2-yl}ethyl)amine
• 别名: N,N-dimethyl-2-{4-[4-(5-methyl-2-furyl)benzoyl]-2-morpholinyl}ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1636488
• LogD (pH = 7.4): 0.36341116
• Log P: 2.0981424
• 摩尔折射率: 99.2358 cm^3
• 极化性: 38.96506 Å^3
• 极化表面积: 45.92 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: 4
• 质子供体: 0
• Log P: 3.01
• LOG S: -3.04
• 极化表面积: 45.92 Å^2
• 可自由旋转的化学键: 4