7-chloro-4-{[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 340618
• 分子式: C20H18ClFN2O2
• 平均质量: 372.8205232
• 单一同位素质量: 372.10408373
• SMILES: c1(nc(c(o1)C)CN1Cc2c(OCC1)ccc(c2)Cl)c1c(F)cccc1
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)Cc1nc(oc1C)c1ccccc1F
• InChI: InChI=1S/C20H18ClFN2O2/c1-13-18(23-20(26-13)16-4-2-3-5-17(16)22)12-24-8-9-25-19-7-6-15(21)10-14(19)11-24/h2-7,10H,8-9,11-12H2,1H3
• InChIKey: XBSZQJSMRLMVOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-4-{[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-chloro-4-{[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-chloro-4-{[2-(2-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]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): 3.8154302
• LogD (pH = 7.4): 4.293113
• Log P: 4.304361
• 摩尔折射率: 109.1672 cm^3
• 极化性: 38.30723 Å^3
• 极化表面积: 38.5 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: 4
• 质子供体: 0
• Log P: 4.74
• LOG S: -4.27
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 3