4-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-6-fluoro-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 580443
• 分子式: C19H16ClFN2O3
• 平均质量: 374.7933432
• 单一同位素质量: 374.08334828
• SMILES: C(=O)(C1c2c(NC(=O)C1)ccc(c2)F)N1Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)N1CCOc2c(C1)cc(Cl)cc2)F
• InChI: InChI=1S/C19H16ClFN2O3/c20-12-1-4-17-11(7-12)10-23(5-6-26-17)19(25)15-9-18(24)22-16-3-2-13(21)8-14(15)16/h1-4,7-8,15H,5-6,9-10H2,(H,22,24)
• InChIKey: KUUBYYRTRJPOPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-6-fluoro-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-6-fluoro-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-[(7-chloro-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)carbonyl]-6-fluoro-3,4-dihydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.933334
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5217965
• LogD (pH = 7.4): 2.5217962
• Log P: 2.5217965
• 摩尔折射率: 96.1694 cm^3
• 极化性: 36.041534 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 3.02
• LOG S: -4.51
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 1