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

• ChemBase编号: 558786
• 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)Cc1c(c(c(cc1)OC)C)C
• Canonical SMILES: COc1cccc(n1)c1cc2CN(CCOc2c(c1)OC)Cc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C26H30N2O4/c1-17-18(2)23(29-3)10-9-19(17)15-28-11-12-32-26-21(16-28)13-20(14-24(26)30-4)22-7-6-8-25(27-22)31-5/h6-10,13-14H,11-12,15-16H2,1-5H3
• InChIKey: NKYUSTSIDOSHMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-4-[(4-methoxy-2,3-dimethylphenyl)methyl]-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-4-[(4-methoxy-2,3-dimethylphenyl)methyl]-7-(6-methoxypyridin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-4-(4-methoxy-2,3-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): 3.2769616
• LogD (pH = 7.4): 4.9166236
• Log P: 5.273609
• 摩尔折射率: 126.1003 cm^3
• 极化性: 49.910156 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: 5.34
• LOG S: -4.54
• 极化表面积: 53.05 Å^2
• 可自由旋转的化学键: 3