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

• ChemBase编号: 541765
• 分子式: C19H30N4O4
• 平均质量: 378.4659
• 单一同位素质量: 378.22670546
• SMILES: c1(C(=O)N2C(CC(=O)OCC)COCC2)nnn(c1)CCC1CCCCC1
• Canonical SMILES: CCOC(=O)CC1COCCN1C(=O)c1nnn(c1)CCC1CCCCC1
• InChI: InChI=1S/C19H30N4O4/c1-2-27-18(24)12-16-14-26-11-10-23(16)19(25)17-13-22(21-20-17)9-8-15-6-4-3-5-7-15/h13,15-16H,2-12,14H2,1H3
• InChIKey: INOMNQYETLKOEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{4-[1-(2-cyclohexylethyl)-1H-1,2,3-triazole-4-carbonyl]morpholin-3-yl}acetate
• IUPAC传统名: ethyl 2-{4-[1-(2-cyclohexylethyl)-1,2,3-triazole-4-carbonyl]morpholin-3-yl}acetate
• 别名: ethyl (4-{[1-(2-cyclohexylethyl)-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): 2.2439356
• LogD (pH = 7.4): 2.2439356
• Log P: 2.2439356
• 摩尔折射率: 111.2876 cm^3
• 极化性: 38.565853 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: 2.73
• LOG S: -3.53
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 6