9-methoxy-7-(6-methoxypyridin-2-yl)-4-{[4-(trifluoromethyl)phenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 474556
• 分子式: C24H23F3N2O3
• 平均质量: 444.4462296
• 单一同位素质量: 444.16607727
• SMILES: c12c(c(cc(c1)c1nc(OC)ccc1)OC)OCCN(C2)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)Cc1ccc(cc1)C(F)(F)F)c1cccc(n1)OC
• InChI: InChI=1S/C24H23F3N2O3/c1-30-21-13-17(20-4-3-5-22(28-20)31-2)12-18-15-29(10-11-32-23(18)21)14-16-6-8-19(9-7-16)24(25,26)27/h3-9,12-13H,10-11,14-15H2,1-2H3
• InChIKey: ILJBOLPLKLBONH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-(6-methoxypyridin-2-yl)-4-{[4-(trifluoromethyl)phenyl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-7-(6-methoxypyridin-2-yl)-4-{[4-(trifluoromethyl)phenyl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-7-(6-methoxy-2-pyridinyl)-4-[4-(trifluoromethyl)benzyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5978875
• LogD (pH = 7.4): 5.0768857
• Log P: 5.282286
• 摩尔折射率: 115.5284 cm^3
• 极化性: 44.77909 Å^3
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.41
• LOG S: -5.5
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 3