7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-4-[4-(trifluoromethyl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 426471
• 分子式: C29H28F3NO4
• 平均质量: 511.5321296
• 单一同位素质量: 511.19704304
• SMILES: N1(C(=O)c2ccc(C(F)(F)F)cc2)Cc2c(c(cc(c2)c2c(C)cccc2)OCC2COCC2)OCC1
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)N1CCOc2c(C1)cc(cc2OCC1COCC1)c1ccccc1C
• InChI: InChI=1S/C29H28F3NO4/c1-19-4-2-3-5-25(19)22-14-23-16-33(28(34)21-6-8-24(9-7-21)29(30,31)32)11-13-36-27(23)26(15-22)37-18-20-10-12-35-17-20/h2-9,14-15,20H,10-13,16-18H2,1H3
• InChIKey: ZKPIVJWIJVZCRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-4-[4-(trifluoromethyl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(2-methylphenyl)-9-(oxolan-3-ylmethoxy)-4-[4-(trifluoromethyl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(2-methylphenyl)-9-(tetrahydro-3-furanylmethoxy)-4-[4-(trifluoromethyl)benzoyl]-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): 5.566114
• LogD (pH = 7.4): 5.566114
• Log P: 5.566114
• 摩尔折射率: 135.2446 cm^3
• 极化性: 51.71833 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: 5.81
• LOG S: -7.37
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 5