6-methoxy-3-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 772864
• 分子式: C20H24N4O3
• 平均质量: 368.42956
• 单一同位素质量: 368.18484065
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OC)CN1CC(Cn2nccc2)OCCC1
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)[nH]2)CN1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C20H24N4O3/c1-26-17-4-5-19-15(11-17)10-16(20(25)22-19)12-23-7-3-9-27-18(13-23)14-24-8-2-6-21-24/h2,4-6,8,10-11,18H,3,7,9,12-14H2,1H3,(H,22,25)
• InChIKey: ZMGXORCPVLILFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-3-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-methoxy-3-{[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}-1H-quinolin-2-one
• 别名: 6-methoxy-3-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.072656
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1405951
• LogD (pH = 7.4): 0.6298831
• Log P: 1.3938042
• 摩尔折射率: 116.2035 cm^3
• 极化性: 39.37798 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.56
• LOG S: -4.07
• 极化表面积: 72.38 Å^2
• 可自由旋转的化学键: 5