ethyl 2-{4-[1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carbonyl]morpholin-3-yl}acetate

• ChemBase编号: 697751
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: c1(C(=O)N2C(CC(=O)OCC)COCC2)nnn(c1)CCCc1ccccc1
• Canonical SMILES: CCOC(=O)CC1COCCN1C(=O)c1nnn(c1)CCCc1ccccc1
• InChI: InChI=1S/C20H26N4O4/c1-2-28-19(25)13-17-15-27-12-11-24(17)20(26)18-14-23(22-21-18)10-6-9-16-7-4-3-5-8-16/h3-5,7-8,14,17H,2,6,9-13,15H2,1H3
• InChIKey: RMAISMHHVGOTEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{4-[1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carbonyl]morpholin-3-yl}acetate
• IUPAC传统名: ethyl 2-{4-[1-(3-phenylpropyl)-1,2,3-triazole-4-carbonyl]morpholin-3-yl}acetate
• 别名: ethyl (4-{[1-(3-phenylpropyl)-1H-1,2,3-triazol-4-yl]carbonyl}-3-morpholinyl)acetate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2207403
• LogD (pH = 7.4): 2.2207406
• Log P: 2.2207406
• 摩尔折射率: 114.8332 cm^3
• 极化性: 39.5796 Å^3
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.64
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 7