4-(3,5-dimethoxybenzoyl)-7-(2-methylphenyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 351645
• 分子式: C29H31NO6
• 平均质量: 489.55954
• 单一同位素质量: 489.21513772
• SMILES: N1(C(=O)c2cc(cc(c2)OC)OC)Cc2c(c(cc(c2)c2c(C)cccc2)OC2CCOC2)OCC1
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)N1CCOc2c(C1)cc(cc2OC1COCC1)c1ccccc1C
• InChI: InChI=1S/C29H31NO6/c1-19-6-4-5-7-26(19)20-12-22-17-30(29(31)21-13-24(32-2)16-25(14-21)33-3)9-11-35-28(22)27(15-20)36-23-8-10-34-18-23/h4-7,12-16,23H,8-11,17-18H2,1-3H3
• InChIKey: OFJDECAOURJLLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethoxybenzoyl)-7-(2-methylphenyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(3,5-dimethoxybenzoyl)-7-(2-methylphenyl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(3,5-dimethoxybenzoyl)-7-(2-methylphenyl)-9-(tetrahydro-3-furanyloxy)-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): 4.2553744
• LogD (pH = 7.4): 4.2553744
• Log P: 4.2553744
• 摩尔折射率: 137.2137 cm^3
• 极化性: 53.967804 Å^3
• 极化表面积: 66.46 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: 4.96
• LOG S: -5.13
• 极化表面积: 66.46 Å^2
• 可自由旋转的化学键: 4