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

• ChemBase编号: 614097
• 分子式: C24H24N2O5
• 平均质量: 420.45776
• 单一同位素质量: 420.16852188
• SMILES: N1(C(=O)c2cc(OC)ccc2)Cc2c(c(cc(c2)c2nc(OC)ccc2)OC)OCC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCOc2c(C1)cc(cc2OC)c1cccc(n1)OC
• InChI: InChI=1S/C24H24N2O5/c1-28-19-7-4-6-16(13-19)24(27)26-10-11-31-23-18(15-26)12-17(14-21(23)29-2)20-8-5-9-22(25-20)30-3/h4-9,12-14H,10-11,15H2,1-3H3
• InChIKey: MTCCSLRXPUVHCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-4-(3-methoxybenzoyl)-7-(6-methoxypyridin-2-yl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-4-(3-methoxybenzoyl)-7-(6-methoxypyridin-2-yl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-4-(3-methoxybenzoyl)-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): 3.6030583
• LogD (pH = 7.4): 3.6033583
• Log P: 3.603362
• 摩尔折射率: 116.347 cm^3
• 极化性: 45.826958 Å^3
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.19
• LOG S: -4.46
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 2