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

• ChemBase编号: 578131
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: c1(C(=O)N2C(CC(=O)OCC)COCC2)nnn(c1)Cc1c(C)cccc1
• Canonical SMILES: CCOC(=O)CC1COCCN1C(=O)c1nnn(c1)Cc1ccccc1C
• InChI: InChI=1S/C19H24N4O4/c1-3-27-18(24)10-16-13-26-9-8-23(16)19(25)17-12-22(21-20-17)11-15-7-5-4-6-14(15)2/h4-7,12,16H,3,8-11,13H2,1-2H3
• InChIKey: RZQRWBVHKCAFNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-(4-{1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carbonyl}morpholin-3-yl)acetate
• IUPAC传统名: ethyl 2-(4-{1-[(2-methylphenyl)methyl]-1,2,3-triazole-4-carbonyl}morpholin-3-yl)acetate
• 别名: ethyl (4-{[1-(2-methylbenzyl)-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): 2.0009317
• LogD (pH = 7.4): 2.000932
• Log P: 2.000932
• 摩尔折射率: 110.5184 cm^3
• 极化性: 37.74468 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: 1.76
• LOG S: -2.69
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 5