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

• ChemBase编号: 635656
• 分子式: C18H21ClN4O4
• 平均质量: 392.83674
• 单一同位素质量: 392.12513285
• SMILES: c1(C(=O)N2C(CC(=O)OCC)COCC2)nnn(c1)Cc1c(Cl)cccc1
• Canonical SMILES: CCOC(=O)CC1COCCN1C(=O)c1nnn(c1)Cc1ccccc1Cl
• InChI: InChI=1S/C18H21ClN4O4/c1-2-27-17(24)9-14-12-26-8-7-23(14)18(25)16-11-22(21-20-16)10-13-5-3-4-6-15(13)19/h3-6,11,14H,2,7-10,12H2,1H3
• InChIKey: ARUIPAKUXGWYCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(4-{1-[(2-chlorophenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}morpholin-3-yl)acetate
• IUPAC传统名: ethyl 2-(4-{1-[(2-chlorophenyl)methyl]-1,2,3-triazole-4-carbonyl}morpholin-3-yl)acetate
• 别名: ethyl (4-{[1-(2-chlorobenzyl)-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): 2.091555
• LogD (pH = 7.4): 2.0915554
• Log P: 2.0915554
• 摩尔折射率: 110.282 cm^3
• 极化性: 37.91642 Å^3
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.03
• LOG S: -2.53
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 5