9-methoxy-7-(6-methoxypyridin-2-yl)-4-(4-methylbenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 594941
• 分子式: C24H24N2O4
• 平均质量: 404.45836
• 单一同位素质量: 404.17360726
• SMILES: N1(C(=O)c2ccc(cc2)C)Cc2c(c(cc(c2)c2nc(OC)ccc2)OC)OCC1
• Canonical SMILES: COc1cccc(n1)c1cc2CN(CCOc2c(c1)OC)C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C24H24N2O4/c1-16-7-9-17(10-8-16)24(27)26-11-12-30-23-19(15-26)13-18(14-21(23)28-2)20-5-4-6-22(25-20)29-3/h4-10,13-14H,11-12,15H2,1-3H3
• InChIKey: QCSXLRNHEGMRMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-(6-methoxypyridin-2-yl)-4-(4-methylbenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-7-(6-methoxypyridin-2-yl)-4-(4-methylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-7-(6-methoxy-2-pyridinyl)-4-(4-methylbenzoyl)-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): 4.274151
• LogD (pH = 7.4): 4.274451
• Log P: 4.2744546
• 摩尔折射率: 114.925 cm^3
• 极化性: 45.077793 Å^3
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.47
• LOG S: -5.28
• 极化表面积: 60.89 Å^2
• 可自由旋转的化学键: 2