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

• ChemBase编号: 603157
• 分子式: C26H28N2O4
• 平均质量: 432.51152
• 单一同位素质量: 432.20490739
• SMILES: c12c(c(cc(c1)c1nc(OC)ccc1)OC)OCCN(C2)Cc1c(OCC=C)cccc1
• Canonical SMILES: C=CCOc1ccccc1CN1CCOc2c(C1)cc(cc2OC)c1cccc(n1)OC
• InChI: InChI=1S/C26H28N2O4/c1-4-13-31-23-10-6-5-8-19(23)17-28-12-14-32-26-21(18-28)15-20(16-24(26)29-2)22-9-7-11-25(27-22)30-3/h4-11,15-16H,1,12-14,17-18H2,2-3H3
• InChIKey: FAPRYODFWAKJRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.4964497
• LogD (pH = 7.4): 4.8406034
• Log P: 4.9780164
• 摩尔折射率: 125.1806 cm^3
• 极化性: 49.829475 Å^3
• 极化表面积: 53.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.22
• LOG S: -3.77
• 极化表面积: 53.05 Å^2
• 可自由旋转的化学键: 6