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

• ChemBase编号: 404464
• 分子式: C30H33NO4
• 平均质量: 471.58732
• 单一同位素质量: 471.24095854
• SMILES: c12c(c(cc(c2)c2c(C)cccc2)OC2CCOC2)OCCN(C(=O)CCc2ccc(cc2)C)C1
• Canonical SMILES: Cc1ccc(cc1)CCC(=O)N1CCOc2c(C1)cc(cc2OC1COCC1)c1ccccc1C
• InChI: InChI=1S/C30H33NO4/c1-21-7-9-23(10-8-21)11-12-29(32)31-14-16-34-30-25(19-31)17-24(27-6-4-3-5-22(27)2)18-28(30)35-26-13-15-33-20-26/h3-10,17-18,26H,11-16,19-20H2,1-2H3
• InChIKey: XVXANUKKZVFBGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methylphenyl)-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-(4-methylphenyl)-1-[7-(2-methylphenyl)-9-(oxolan-3-yloxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]propan-1-one
• 别名: 7-(2-methylphenyl)-4-[3-(4-methylphenyl)propanoyl]-9-(tetrahydro-3-furanyloxy)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.5088725
• LogD (pH = 7.4): 5.5088725
• Log P: 5.5088725
• 摩尔折射率: 137.9809 cm^3
• 极化性: 54.628033 Å^3
• 极化表面积: 48.0 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: 4
• 质子供体: 0
• Log P: 5.09
• LOG S: -6.25
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6