4-[5-(4-methoxyphenyl)furan-2-carbonyl]-7-(2-methylphenyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 437040
• 分子式: C32H31NO6
• 平均质量: 525.59164
• 单一同位素质量: 525.21513772
• SMILES: c1(C(=O)N2Cc3c(c(cc(c3)c3c(C)cccc3)OC3CCOC3)OCC2)oc(cc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1ccc(o1)C(=O)N1CCOc2c(C1)cc(cc2OC1COCC1)c1ccccc1C
• InChI: InChI=1S/C32H31NO6/c1-21-5-3-4-6-27(21)23-17-24-19-33(14-16-37-31(24)30(18-23)38-26-13-15-36-20-26)32(34)29-12-11-28(39-29)22-7-9-25(35-2)10-8-22/h3-12,17-18,26H,13-16,19-20H2,1-2H3
• InChIKey: OJMJVRNDLRTZDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(4-methoxyphenyl)furan-2-carbonyl]-7-(2-methylphenyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-[5-(4-methoxyphenyl)furan-2-carbonyl]-7-(2-methylphenyl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-[5-(4-methoxyphenyl)-2-furoyl]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.0405188
• LogD (pH = 7.4): 5.0405188
• Log P: 5.0405188
• 摩尔折射率: 148.1551 cm^3
• 极化性: 59.28619 Å^3
• 极化表面积: 70.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 5.97
• LOG S: -5.86
• 极化表面积: 70.37 Å^2
• 可自由旋转的化学键: 5