7-(morpholin-4-ylmethyl)-4-[2-(trifluoromethyl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 369796
• 分子式: C22H23F3N2O3
• 平均质量: 420.4248296
• 单一同位素质量: 420.16607727
• SMILES: C(=O)(N1Cc2c(OCC1)ccc(c2)CN1CCOCC1)c1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(c1ccccc1C(F)(F)F)N1CCOc2c(C1)cc(cc2)CN1CCOCC1
• InChI: InChI=1S/C22H23F3N2O3/c23-22(24,25)19-4-2-1-3-18(19)21(28)27-9-12-30-20-6-5-16(13-17(20)15-27)14-26-7-10-29-11-8-26/h1-6,13H,7-12,14-15H2
• InChIKey: FCRGSQACOHOECO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(morpholin-4-ylmethyl)-4-[2-(trifluoromethyl)benzoyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-(morpholin-4-ylmethyl)-4-[2-(trifluoromethyl)benzoyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-(4-morpholinylmethyl)-4-[2-(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): 2.2362
• LogD (pH = 7.4): 3.2168765
• Log P: 3.2672598
• 摩尔折射率: 107.6275 cm^3
• 极化性: 39.97438 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.56
• LOG S: -2.91
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 3