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

• ChemBase编号: 361161
• 分子式: C24H26N4O4
• 平均质量: 434.48764
• 单一同位素质量: 434.19540533
• SMILES: c1(C(=O)N2C(CC(=O)OCC)COCC2)nnn(c1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CCOC(=O)CC1COCCN1C(=O)c1nnn(c1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H26N4O4/c1-2-32-22(29)15-20-17-31-14-13-27(20)24(30)21-16-28(26-25-21)23(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,16,20,23H,2,13-15,17H2,1H3
• InChIKey: WBQAXPIRNJUNHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{4-[1-(diphenylmethyl)-1H-1,2,3-triazole-4-carbonyl]morpholin-3-yl}acetate
• IUPAC传统名: ethyl 2-{4-[1-(diphenylmethyl)-1,2,3-triazole-4-carbonyl]morpholin-3-yl}acetate
• 别名: ethyl (4-{[1-(diphenylmethyl)-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): 3.2717507
• LogD (pH = 7.4): 3.2717507
• Log P: 3.2717507
• 摩尔折射率: 129.76 cm^3
• 极化性: 45.525444 Å^3
• 极化表面积: 86.55 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: 7
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.32
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 6