2-(2-fluorophenyl)-4-[(6-methylpyridin-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 709917
• 分子式: C22H21FN2O
• 平均质量: 348.4133432
• 单一同位素质量: 348.16379152
• SMILES: C1(Oc2c(CN(C1)Cc1nc(ccc1)C)cccc2)c1c(F)cccc1
• Canonical SMILES: Cc1cccc(n1)CN1Cc2ccccc2OC(C1)c1ccccc1F
• InChI: InChI=1S/C22H21FN2O/c1-16-7-6-9-18(24-16)14-25-13-17-8-2-5-12-21(17)26-22(15-25)19-10-3-4-11-20(19)23/h2-12,22H,13-15H2,1H3
• InChIKey: LXVZKAWFZNIVKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluorophenyl)-4-[(6-methylpyridin-2-yl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 2-(2-fluorophenyl)-4-[(6-methylpyridin-2-yl)methyl]-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 2-(2-fluorophenyl)-4-[(6-methyl-2-pyridinyl)methyl]-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1902711
• LogD (pH = 7.4): 4.1802874
• Log P: 4.2320313
• 摩尔折射率: 100.1191 cm^3
• 极化性: 38.863934 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.63
• LOG S: -4.41
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 3