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

• ChemBase编号: 318373
• 分子式: C24H26N2O3
• 平均质量: 390.47484
• 单一同位素质量: 390.1943427
• SMILES: c12c(c(cc(c1)c1nc(OC)ccc1)OC)OCCN(C2)Cc1ccc(cc1)C
• Canonical SMILES: COc1cccc(n1)c1cc2CN(CCOc2c(c1)OC)Cc1ccc(cc1)C
• InChI: InChI=1S/C24H26N2O3/c1-17-7-9-18(10-8-17)15-26-11-12-29-24-20(16-26)13-19(14-22(24)27-2)21-5-4-6-23(25-21)28-3/h4-10,13-14H,11-12,15-16H2,1-3H3
• InChIKey: CRLIBKOYMFNUEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-methoxy-7-(6-methoxypyridin-2-yl)-4-[(4-methylphenyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 9-methoxy-7-(6-methoxypyridin-2-yl)-4-[(4-methylphenyl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 9-methoxy-7-(6-methoxy-2-pyridinyl)-4-(4-methylbenzyl)-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): 2.976149
• LogD (pH = 7.4): 4.5919833
• Log P: 4.917859
• 摩尔折射率: 114.5959 cm^3
• 极化性: 45.64761 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.02
• LOG S: -4.56
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 3