7-(pyridin-3-yl)-4-[4-(trifluoromethyl)pyridin-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

• ChemBase编号: 435012
• 分子式: C20H16F3N3O2
• 平均质量: 387.3551496
• 单一同位素质量: 387.11946143
• SMILES: c12c(c(cc(c2)c2cnccc2)O)OCCN(c2cc(C(F)(F)F)ccn2)C1
• Canonical SMILES: Oc1cc(cc2c1OCCN(C2)c1nccc(c1)C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C20H16F3N3O2/c21-20(22,23)16-3-5-25-18(10-16)26-6-7-28-19-15(12-26)8-14(9-17(19)27)13-2-1-4-24-11-13/h1-5,8-11,27H,6-7,12H2
• InChIKey: XZAVGZOYZNAJAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(pyridin-3-yl)-4-[4-(trifluoromethyl)pyridin-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol
• IUPAC传统名: 7-(pyridin-3-yl)-4-[4-(trifluoromethyl)pyridin-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-9-ol
• 别名: 7-pyridin-3-yl-4-[4-(trifluoromethyl)pyridin-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.601557
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.192432
• LogD (pH = 7.4): 3.83564
• Log P: 3.8571877
• 摩尔折射率: 98.6839 cm^3
• 极化性: 37.26773 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.67
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 2