8-chloro-2-ethyl-4-(4-fluorobenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 483739
• 分子式: C18H17ClFNO2
• 平均质量: 333.7844832
• 单一同位素质量: 333.09318469
• SMILES: N1(C(=O)c2ccc(cc2)F)Cc2c(OC(C1)CC)cc(cc2)Cl
• Canonical SMILES: CCC1CN(Cc2c(O1)cc(Cl)cc2)C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C18H17ClFNO2/c1-2-16-11-21(18(22)12-4-7-15(20)8-5-12)10-13-3-6-14(19)9-17(13)23-16/h3-9,16H,2,10-11H2,1H3
• InChIKey: CHJHTWSYEIIMFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-2-ethyl-4-(4-fluorobenzoyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 8-chloro-2-ethyl-4-(4-fluorobenzoyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 8-chloro-2-ethyl-4-(4-fluorobenzoyl)-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): 4.3523593
• LogD (pH = 7.4): 4.3523593
• Log P: 4.3523593
• 摩尔折射率: 88.0006 cm^3
• 极化性: 33.461884 Å^3
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.92
• LOG S: -5.06
• 极化表面积: 29.54 Å^2
• 可自由旋转的化学键: 1