2-(2-methoxyethyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 479165
• 分子式: C18H16F3N3O3
• 平均质量: 379.3331496
• 单一同位素质量: 379.11437605
• SMILES: n1c(oc2c1ccc(C(=O)NC(C(F)(F)F)c1cnccc1)c2)CCOC
• Canonical SMILES: COCCc1nc2c(o1)cc(cc2)C(=O)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C18H16F3N3O3/c1-26-8-6-15-23-13-5-4-11(9-14(13)27-15)17(25)24-16(18(19,20)21)12-3-2-7-22-10-12/h2-5,7,9-10,16H,6,8H2,1H3,(H,24,25)
• InChIKey: GNHRLNAIWWBKEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-(2-methoxyethyl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• 别名: 2-(2-methoxyethyl)-N-[2,2,2-trifluoro-1-(3-pyridinyl)ethyl]-1,3-benzoxazole-6-carboxamide

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.77
• LOG S: -4.52
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.0407465
• LogD (pH = 7.4): 2.1009626
• Log P: 2.1018016
• 摩尔折射率: 89.8677 cm^3
• 极化性: 34.469948 Å^3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 14.332895
• 质子受体: 4