2,8-dimethyl-4-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]quinoline

• ChemBase编号: 340944
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: C(=O)(c1c2c(nc(c1)C)c(ccc2)C)N1CC(Cn2nccc2)OCCC1
• Canonical SMILES: Cc1cc(C(=O)N2CCCOC(C2)Cn2cccn2)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C21H24N4O2/c1-15-6-3-7-18-19(12-16(2)23-20(15)18)21(26)24-9-5-11-27-17(13-24)14-25-10-4-8-22-25/h3-4,6-8,10,12,17H,5,9,11,13-14H2,1-2H3
• InChIKey: AHUFLEVYSFCITE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,8-dimethyl-4-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]quinoline
• IUPAC传统名: 2,8-dimethyl-4-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]quinoline
• 别名: 2,8-dimethyl-4-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2005277
• LogD (pH = 7.4): 2.2044415
• Log P: 2.2044919
• 摩尔折射率: 115.0863 cm^3
• 极化性: 40.72192 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 1.44
• LOG S: -3.09
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 3