1-{9-methoxy-7-[5-(trifluoromethyl)pyridin-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-(3,4,5-trimethoxyphenyl)ethan-1-one

• ChemBase编号: 348838
• 分子式: C27H27F3N2O6
• 平均质量: 532.5082896
• 单一同位素质量: 532.18212125
• SMILES: c12c(c(cc(c2)c2ncc(C(F)(F)F)cc2)OC)OCCN(C(=O)Cc2cc(c(c(c2)OC)OC)OC)C1
• Canonical SMILES: COc1cc(cc2c1OCCN(C2)C(=O)Cc1cc(OC)c(c(c1)OC)OC)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C27H27F3N2O6/c1-34-21-9-16(10-22(35-2)26(21)37-4)11-24(33)32-7-8-38-25-18(15-32)12-17(13-23(25)36-3)20-6-5-19(14-31-20)27(28,29)30/h5-6,9-10,12-14H,7-8,11,15H2,1-4H3
• InChIKey: VJQHHQDLBNADGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{9-methoxy-7-[5-(trifluoromethyl)pyridin-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl}-2-(3,4,5-trimethoxyphenyl)ethan-1-one
• IUPAC传统名: 1-{9-methoxy-7-[5-(trifluoromethyl)pyridin-2-yl]-3,5-dihydro-2H-1,4-benzoxazepin-4-yl}-2-(3,4,5-trimethoxyphenyl)ethanone
• 别名: 9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-4-[(3,4,5-trimethoxyphenyl)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.7061143
• LogD (pH = 7.4): 3.7092075
• Log P: 3.709247
• 摩尔折射率: 132.5218 cm^3
• 极化性: 51.449474 Å^3
• 极化表面积: 79.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.38
• LOG S: -5.78
• 极化表面积: 79.35 Å^2
• 可自由旋转的化学键: 3