9-methoxy-4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-7-[5-(trifluoromethyl)pyridin-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 404245
• 分子式: C26H25F3N2O3
• 平均质量: 470.4835096
• 单一同位素质量: 470.18172733
• SMILES: c12c(c(cc(c1)c1ncc(C(F)(F)F)cc1)OC)OCCN(C2)Cc1c(OCC=C)cccc1
• Canonical SMILES: C=CCOc1ccccc1CN1CCOc2c(C1)cc(cc2OC)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C26H25F3N2O3/c1-3-11-33-23-7-5-4-6-18(23)16-31-10-12-34-25-20(17-31)13-19(14-24(25)32-2)22-9-8-21(15-30-22)26(27,28)29/h3-9,13-15H,1,10-12,16-17H2,2H3
• InChIKey: OQLQWKUMKWONDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-7-[5-(trifluoromethyl)pyridin-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}-7-[5-(trifluoromethyl)pyridin-2-yl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[2-(allyloxy)benzyl]-9-methoxy-7-[5-(trifluoromethyl)-2-pyridinyl]-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): 3.9513755
• LogD (pH = 7.4): 5.286071
• Log P: 5.4190784
• 摩尔折射率: 124.3776 cm^3
• 极化性: 48.19806 Å^3
• 极化表面积: 43.82 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: 5
• 质子供体: 0
• Log P: 5.83
• LOG S: -5.49
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 6