1-methyl-2-(morpholin-4-yl)-N-(2,2,2-trifluoroethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 488863
• 分子式: C15H17F3N4O2
• 平均质量: 342.3162896
• 单一同位素质量: 342.13036046
• SMILES: c1(nc2c(n1C)ccc(C(=O)NCC(F)(F)F)c2)N1CCOCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(n2C)N1CCOCC1)NCC(F)(F)F
• InChI: InChI=1S/C15H17F3N4O2/c1-21-12-3-2-10(13(23)19-9-15(16,17)18)8-11(12)20-14(21)22-4-6-24-7-5-22/h2-3,8H,4-7,9H2,1H3,(H,19,23)
• InChIKey: ZVPGLBXGDSBYIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-(morpholin-4-yl)-N-(2,2,2-trifluoroethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-methyl-2-(morpholin-4-yl)-N-(2,2,2-trifluoroethyl)-1,3-benzodiazole-5-carboxamide
• 别名: 1-methyl-2-(4-morpholinyl)-N-(2,2,2-trifluoroethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.549604
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9307386
• LogD (pH = 7.4): 2.0839968
• Log P: 2.086386
• 摩尔折射率: 82.2668 cm^3
• 极化性: 30.713629 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.06
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4