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

• ChemBase编号: 451942
• 分子式: C24H26N2O4
• 平均质量: 406.47424
• 单一同位素质量: 406.18925732
• SMILES: c12c(c(cc(c1)c1nc(OC)ccc1)OC)OCCN(C2)Cc1c(OC)cccc1
• Canonical SMILES: COc1cccc(n1)c1cc2CN(CCOc2c(c1)OC)Cc1ccccc1OC
• InChI: InChI=1S/C24H26N2O4/c1-27-21-9-5-4-7-17(21)15-26-11-12-30-24-19(16-26)13-18(14-22(24)28-2)20-8-6-10-23(25-20)29-3/h4-10,13-14H,11-12,15-16H2,1-3H3
• InChIKey: CHGBUQNISMQXRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-4-[(2-methoxyphenyl)methyl]-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-4-[(2-methoxyphenyl)methyl]-7-(6-methoxypyridin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-4-(2-methoxybenzyl)-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): 2.7508981
• LogD (pH = 7.4): 4.105255
• Log P: 4.2467666
• 摩尔折射率: 116.0179 cm^3
• 极化性: 46.377308 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: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.44
• LOG S: -3.89
• 极化表面积: 53.05 Å^2
• 可自由旋转的化学键: 3