7-chloro-4-(3,5-difluoropyridine-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine

• ChemBase编号: 690422
• 分子式: C15H11ClF2N2O2
• 平均质量: 324.7098464
• 单一同位素质量: 324.04771172
• SMILES: c1(C(=O)N2Cc3c(OCC2)ccc(c3)Cl)ncc(cc1F)F
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C(=O)c1ncc(cc1F)F
• InChI: InChI=1S/C15H11ClF2N2O2/c16-10-1-2-13-9(5-10)8-20(3-4-22-13)15(21)14-12(18)6-11(17)7-19-14/h1-2,5-7H,3-4,8H2
• InChIKey: ZHTYBVULMXJVDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-4-(3,5-difluoropyridine-2-carbonyl)-2,3,4,5-tetrahydro-1,4-benzoxazepine
• IUPAC传统名: 7-chloro-4-(3,5-difluoropyridine-2-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine
• 别名: 7-chloro-4-[(3,5-difluoropyridin-2-yl)carbonyl]-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): 2.7241416
• LogD (pH = 7.4): 2.7241416
• Log P: 2.7241416
• 摩尔折射率: 76.7453 cm^3
• 极化性: 28.733292 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 1.6
• LOG S: -2.93
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 1