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

• ChemBase编号: 513996
• 分子式: C28H29NO5
• 平均质量: 459.53356
• 单一同位素质量: 459.20457303
• SMILES: N1(C(=O)c2cc(OC)ccc2)Cc2c(c(cc(c2)c2c(C)cccc2)OC2CCOC2)OCC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCOc2c(C1)cc(cc2OC1COCC1)c1ccccc1C
• InChI: InChI=1S/C28H29NO5/c1-19-6-3-4-9-25(19)21-14-22-17-29(28(30)20-7-5-8-23(15-20)31-2)11-13-33-27(22)26(16-21)34-24-10-12-32-18-24/h3-9,14-16,24H,10-13,17-18H2,1-2H3
• InChIKey: DNPCPVAOVPOBNW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methoxybenzoyl)-7-(2-methylphenyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 4-(3-methoxybenzoyl)-7-(2-methylphenyl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 4-(3-methoxybenzoyl)-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): 4.413046
• LogD (pH = 7.4): 4.413046
• Log P: 4.413046
• 摩尔折射率: 130.7505 cm^3
• 极化性: 51.454735 Å^3
• 极化表面积: 57.23 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: 4.94
• LOG S: -5.04
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 4