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

• ChemBase编号: 371478
• 分子式: C26H30N2O4
• 平均质量: 434.5274
• 单一同位素质量: 434.22055745
• SMILES: c12c(c(cc(c1)c1nc(OC)ccc1)OC)OCCN(C2)Cc1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cccc(n1)c1cc2CN(CCOc2c(c1)OC)Cc1cc(C)c(cc1C)OC
• InChI: InChI=1S/C26H30N2O4/c1-17-12-23(29-3)18(2)11-20(17)15-28-9-10-32-26-21(16-28)13-19(14-24(26)30-4)22-7-6-8-25(27-22)31-5/h6-8,11-14H,9-10,15-16H2,1-5H3
• InChIKey: JVURJAKDGQSBOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-4-[(4-methoxy-2,5-dimethylphenyl)methyl]-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-4-[(4-methoxy-2,5-dimethylphenyl)methyl]-7-(6-methoxypyridin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-4-(4-methoxy-2,5-dimethylbenzyl)-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): 3.2801437
• LogD (pH = 7.4): 4.9184785
• Log P: 5.273609
• 摩尔折射率: 126.1003 cm^3
• 极化性: 49.909912 Å^3
• 极化表面积: 53.05 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: 6
• 质子供体: 0
• Log P: 5.39
• LOG S: -4.78
• 极化表面积: 53.05 Å^2
• 可自由旋转的化学键: 3