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

• ChemBase编号: 424676
• 分子式: C31H35NO4
• 平均质量: 485.6139
• 单一同位素质量: 485.25660861
• SMILES: c12c(c(cc(c2)c2c(C)cccc2)OCC2COCC2)OCCN(C(=O)CCc2ccc(cc2)C)C1
• Canonical SMILES: Cc1ccc(cc1)CCC(=O)N1CCOc2c(C1)cc(cc2OCC1CCOC1)c1ccccc1C
• InChI: InChI=1S/C31H35NO4/c1-22-7-9-24(10-8-22)11-12-30(33)32-14-16-35-31-27(19-32)17-26(28-6-4-3-5-23(28)2)18-29(31)36-21-25-13-15-34-20-25/h3-10,17-18,25H,11-16,19-21H2,1-2H3
• InChIKey: SKVQHDHBZBDJEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methylphenyl)-1-[7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-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-ylmethoxy)-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-furanylmethoxy)-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): 5.626421
• LogD (pH = 7.4): 5.626421
• Log P: 5.626421
• 摩尔折射率: 142.9645 cm^3
• 极化性: 56.473602 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.16
• LOG S: -6.8
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 7