6-fluoro-2-[2-(methoxymethyl)pyrimidin-5-yl]-4-(1,4-oxazepane-4-carbonyl)quinoline

• ChemBase编号: 755489
• 分子式: C21H21FN4O3
• 平均质量: 396.4148432
• 单一同位素质量: 396.15976877
• SMILES: c1(C(=O)N2CCCOCC2)c2c(nc(c1)c1cnc(nc1)COC)ccc(c2)F
• Canonical SMILES: COCc1ncc(cn1)c1nc2ccc(cc2c(c1)C(=O)N1CCOCCC1)F
• InChI: InChI=1S/C21H21FN4O3/c1-28-13-20-23-11-14(12-24-20)19-10-17(16-9-15(22)3-4-18(16)25-19)21(27)26-5-2-7-29-8-6-26/h3-4,9-12H,2,5-8,13H2,1H3
• InChIKey: OGXROXIKTZRDDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-[2-(methoxymethyl)pyrimidin-5-yl]-4-(1,4-oxazepane-4-carbonyl)quinoline
• IUPAC传统名: 6-fluoro-2-[2-(methoxymethyl)pyrimidin-5-yl]-4-(1,4-oxazepane-4-carbonyl)quinoline
• 别名: 6-fluoro-2-[2-(methoxymethyl)-5-pyrimidinyl]-4-(1,4-oxazepan-4-ylcarbonyl)quinoline

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6997129
• LogD (pH = 7.4): 1.6997172
• Log P: 1.6997173
• 摩尔折射率: 105.5137 cm^3
• 极化性: 42.142105 Å^3
• 极化表面积: 77.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.58
• LOG S: -2.58
• 极化表面积: 77.44 Å^2
• 可自由旋转的化学键: 4