6-fluoro-4-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 455917
• 分子式: C21H23FN4O2
• 平均质量: 382.4313232
• 单一同位素质量: 382.18050422
• SMILES: C1(C(=O)N2CCN(Cc3cnccc3)CCC2)c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)N1CCCN(CC1)Cc1cccnc1)F
• InChI: InChI=1S/C21H23FN4O2/c22-16-4-5-19-17(11-16)18(12-20(27)24-19)21(28)26-8-2-7-25(9-10-26)14-15-3-1-6-23-13-15/h1,3-6,11,13,18H,2,7-10,12,14H2,(H,24,27)
• InChIKey: QAXPDWLOIWEQEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-4-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 6-fluoro-4-[4-(pyridin-3-ylmethyl)-1,4-diazepane-1-carbonyl]-3,4-dihydro-1H-quinolin-2-one
• 别名: 6-fluoro-4-{[4-(3-pyridinylmethyl)-1,4-diazepan-1-yl]carbonyl}-3,4-dihydro-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.933336
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9122667
• LogD (pH = 7.4): 0.6587617
• Log P: 0.9363548
• 摩尔折射率: 105.629 cm^3
• 极化性: 39.583553 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.09
• LOG S: -1.62
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 3