N-methyl-N-[2-(morpholin-4-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 376090
• 分子式: C22H22F3N3O3
• 平均质量: 433.4235896
• 单一同位素质量: 433.16132624
• SMILES: n1c(oc2c1cc(C(=O)N(CCN1CCOCC1)C)cc2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nc(o2)c1ccc(cc1)C(F)(F)F)CCN1CCOCC1
• InChI: InChI=1S/C22H22F3N3O3/c1-27(8-9-28-10-12-30-13-11-28)21(29)16-4-7-19-18(14-16)26-20(31-19)15-2-5-17(6-3-15)22(23,24)25/h2-7,14H,8-13H2,1H3
• InChIKey: XBEVZQIASGEWGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[2-(morpholin-4-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: N-methyl-N-[2-(morpholin-4-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide
• 别名: N-methyl-N-[2-(4-morpholinyl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6102638
• LogD (pH = 7.4): 3.2985651
• Log P: 3.3206205
• 摩尔折射率: 119.7638 cm^3
• 极化性: 42.307167 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.8
• LOG S: -3.77
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 5