6-ethyl-2-methyl-4-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]quinoline

• ChemBase编号: 855439
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: C(=O)(c1c2c(nc(c1)C)ccc(c2)CC)N1CC(Cn2nccc2)OCCC1
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C22H26N4O2/c1-3-17-6-7-21-19(13-17)20(12-16(2)24-21)22(27)25-9-5-11-28-18(14-25)15-26-10-4-8-23-26/h4,6-8,10,12-13,18H,3,5,9,11,14-15H2,1-2H3
• InChIKey: WXLODPCYBFFZMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-ethyl-2-methyl-4-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]quinoline
• IUPAC传统名: 6-ethyl-2-methyl-4-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]quinoline
• 别名: 6-ethyl-2-methyl-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): 2.6439903
• LogD (pH = 7.4): 2.648996
• Log P: 2.6490605
• 摩尔折射率: 119.6873 cm^3
• 极化性: 42.56294 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 1.97
• LOG S: -3.64
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4