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

• ChemBase编号: 437495
• 分子式: C25H28N2O3
• 平均质量: 404.50142
• 单一同位素质量: 404.20999277
• SMILES: c12c(c(cc(c1)c1nc(OC)ccc1)OC)OCCN(C2)Cc1c(cc(cc1)C)C
• Canonical SMILES: COc1cccc(n1)c1cc2CN(CCOc2c(c1)OC)Cc1ccc(cc1C)C
• InChI: InChI=1S/C25H28N2O3/c1-17-8-9-19(18(2)12-17)15-27-10-11-30-25-21(16-27)13-20(14-23(25)28-3)22-6-5-7-24(26-22)29-4/h5-9,12-14H,10-11,15-16H2,1-4H3
• InChIKey: DYDDQBUHEMEHTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2,4-dimethylphenyl)methyl]-9-methoxy-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[(2,4-dimethylphenyl)methyl]-9-methoxy-7-(6-methoxypyridin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(2,4-dimethylbenzyl)-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2492201
• LogD (pH = 7.4): 4.9549136
• Log P: 5.4312806
• 摩尔折射率: 119.6371 cm^3
• 极化性: 47.413967 Å^3
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.47
• LOG S: -4.77
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 3