8-fluoro-2-[2-(1H-imidazol-4-ylmethyl)-3-oxopiperazine-1-carbonyl]-1,4-dihydroquinolin-4-one

• ChemBase编号: 861443
• 分子式: C18H16FN5O3
• 平均质量: 369.3497432
• 单一同位素质量: 369.12371762
• SMILES: c1([nH]c2c(c(=O)c1)cccc2F)C(=O)N1C(C(=O)NCC1)Cc1nc[nH]c1
• Canonical SMILES: O=C1NCCN(C1Cc1c[nH]cn1)C(=O)c1cc(=O)c2c([nH]1)c(F)ccc2
• InChI: InChI=1S/C18H16FN5O3/c19-12-3-1-2-11-15(25)7-13(23-16(11)12)18(27)24-5-4-21-17(26)14(24)6-10-8-20-9-22-10/h1-3,7-9,14H,4-6H2,(H,20,22)(H,21,26)(H,23,25)
• InChIKey: XBFPNXMECXTHJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-2-[2-(1H-imidazol-4-ylmethyl)-3-oxopiperazine-1-carbonyl]-1,4-dihydroquinolin-4-one
• IUPAC传统名: 8-fluoro-2-[2-(1H-imidazol-4-ylmethyl)-3-oxopiperazine-1-carbonyl]-1H-quinolin-4-one
• 别名: 8-fluoro-2-{[2-(1H-imidazol-4-ylmethyl)-3-oxopiperazin-1-yl]carbonyl}quinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 7.332245
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.56910545
• LogD (pH = 7.4): -0.1793491
• Log P: -0.074092224
• 摩尔折射率: 96.4804 cm^3
• 极化性: 35.01104 Å^3
• 极化表面积: 107.19 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: 3
• Log P: -0.38
• LOG S: -2.88
• 极化表面积: 110.95 Å^2
• 可自由旋转的化学键: 3