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

• ChemBase编号: 658230
• 分子式: C35H35NO4
• 平均质量: 533.6567
• 单一同位素质量: 533.25660861
• SMILES: N1(C(=O)C(c2ccccc2)c2ccccc2)Cc2c(c(cc(c2)c2c(C)cccc2)OCC2COCC2)OCC1
• Canonical SMILES: Cc1ccccc1c1cc2CN(CCOc2c(c1)OCC1CCOC1)C(=O)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C35H35NO4/c1-25-10-8-9-15-31(25)29-20-30-22-36(17-19-39-34(30)32(21-29)40-24-26-16-18-38-23-26)35(37)33(27-11-4-2-5-12-27)28-13-6-3-7-14-28/h2-15,20-21,26,33H,16-19,22-24H2,1H3
• InChIKey: ZHMXIIUYRUFUPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl]-2,2-diphenylethan-1-one
• IUPAC传统名: 1-[7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-2,2-diphenylethanone
• 别名: 4-(diphenylacetyl)-7-(2-methylphenyl)-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): 6.345221
• LogD (pH = 7.4): 6.345221
• Log P: 6.345221
• 摩尔折射率: 157.9918 cm^3
• 极化性: 62.482895 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: 5.65
• LOG S: -6.42
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 7