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

• ChemBase编号: 418056
• 分子式: C20H18ClFN2O2
• 平均质量: 372.8205232
• 单一同位素质量: 372.10408373
• SMILES: n1c(c(oc1c1cc(F)ccc1)C)CN1Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: Fc1cccc(c1)c1nc(c(o1)C)CN1CCOc2c(C1)cc(Cl)cc2
• InChI: InChI=1S/C20H18ClFN2O2/c1-13-18(23-20(26-13)14-3-2-4-17(22)10-14)12-24-7-8-25-19-6-5-16(21)9-15(19)11-24/h2-6,9-10H,7-8,11-12H2,1H3
• InChIKey: PGLQKKPNNAVZEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-4-{[2-(3-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-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-chloro-4-{[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

Provided by Chembridge

• Log P: 4.74
• LOG S: -4.47
• 极化表面积: 38.5 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0

JChem

• 摩尔折射率: 109.1672 cm^3
• 极化性: 38.30227 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7827857
• LogD (pH = 7.4): 4.2918315
• Log P: 4.304361