methyl 1-methyl-2-[2-(trifluoromethyl)morpholin-4-yl]-1H-1,3-benzodiazole-5-carboxylate

• ChemBase编号: 662816
• 分子式: C15H16F3N3O3
• 平均质量: 343.3010496
• 单一同位素质量: 343.11437605
• SMILES: c1(nc2c(n1C)ccc(C(=O)OC)c2)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: COC(=O)c1ccc2c(c1)nc(n2C)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C15H16F3N3O3/c1-20-11-4-3-9(13(22)23-2)7-10(11)19-14(20)21-5-6-24-12(8-21)15(16,17)18/h3-4,7,12H,5-6,8H2,1-2H3
• InChIKey: BODRGZSTZYKPDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-methyl-2-[2-(trifluoromethyl)morpholin-4-yl]-1H-1,3-benzodiazole-5-carboxylate
• IUPAC传统名: methyl 1-methyl-2-[2-(trifluoromethyl)morpholin-4-yl]-1,3-benzodiazole-5-carboxylate
• 别名: methyl 1-methyl-2-[2-(trifluoromethyl)morpholin-4-yl]-1H-benzimidazole-5-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0031464
• LogD (pH = 7.4): 3.0743196
• Log P: 3.0753138
• 摩尔折射率: 79.9872 cm^3
• 极化性: 30.484638 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.04
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 4