7-chloro-4-(5-fluoro-2-methylbenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 858525
• 分子式: C17H15ClFNO2
• 平均质量: 319.7579032
• 单一同位素质量: 319.07753463
• SMILES: C(=O)(N1Cc2c(OCC1)ccc(c2)Cl)c1c(ccc(c1)F)C
• Canonical SMILES: Fc1ccc(c(c1)C(=O)N1CCOc2c(C1)cc(Cl)cc2)C
• InChI: InChI=1S/C17H15ClFNO2/c1-11-2-4-14(19)9-15(11)17(21)20-6-7-22-16-5-3-13(18)8-12(16)10-20/h2-5,8-9H,6-7,10H2,1H3
• InChIKey: BVUMUORLTFDCGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-4-(5-fluoro-2-methylbenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-chloro-4-(5-fluoro-2-methylbenzoyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-chloro-4-(5-fluoro-2-methylbenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9266832
• LogD (pH = 7.4): 3.9266832
• Log P: 3.9266832
• 摩尔折射率: 84.099 cm^3
• 极化性: 31.548983 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.33
• LOG S: -4.38
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 1