3-(2-methoxyphenyl)-1-[7-(2-methylphenyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propan-1-one

• ChemBase编号: 396628
• 分子式: C30H33NO5
• 平均质量: 487.58672
• 单一同位素质量: 487.23587316
• SMILES: c12c(c(cc(c2)c2c(C)cccc2)OC2CCOC2)OCCN(C(=O)CCc2c(OC)cccc2)C1
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCOc2c(C1)cc(cc2OC1COCC1)c1ccccc1C
• InChI: InChI=1S/C30H33NO5/c1-21-7-3-5-9-26(21)23-17-24-19-31(29(32)12-11-22-8-4-6-10-27(22)33-2)14-16-35-30(24)28(18-23)36-25-13-15-34-20-25/h3-10,17-18,25H,11-16,19-20H2,1-2H3
• InChIKey: UBFYVCHYJSGDQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyphenyl)-1-[7-(2-methylphenyl)-9-(oxolan-3-yloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]propan-1-one
• IUPAC传统名: 3-(2-methoxyphenyl)-1-[7-(2-methylphenyl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
• 别名: 4-[3-(2-methoxyphenyl)propanoyl]-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): 4.8377795
• LogD (pH = 7.4): 4.83778
• Log P: 4.83778
• 摩尔折射率: 139.4029 cm^3
• 极化性: 55.362755 Å^3
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.51
• LOG S: -5.58
• 极化表面积: 57.23 Å^2
• 可自由旋转的化学键: 6