2-{2-oxo-2-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}-1,2-dihydroisoquinolin-1-one

• ChemBase编号: 503288
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1(c(=O)c2c(cc1)cccc2)CC(=O)N1CC(Cn2nccc2)OCCC1
• Canonical SMILES: O=C(N1CCCOC(C1)Cn1cccn1)Cn1ccc2c(c1=O)cccc2
• InChI: InChI=1S/C20H22N4O3/c25-19(15-23-11-7-16-5-1-2-6-18(16)20(23)26)22-9-4-12-27-17(13-22)14-24-10-3-8-21-24/h1-3,5-8,10-11,17H,4,9,12-15H2
• InChIKey: MVGWRDDWGMKVOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-oxo-2-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}-1,2-dihydroisoquinolin-1-one
• IUPAC传统名: 2-{2-oxo-2-[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}isoquinolin-1-one
• 别名: 2-{2-oxo-2-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]ethyl}isoquinolin-1(2H)-one

理论计算性质

JChem

• Acid pKa: 16.267319
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.79697704
• LogD (pH = 7.4): 0.7971043
• Log P: 0.7971059
• 摩尔折射率: 112.6352 cm^3
• 极化性: 38.27147 Å^3
• 极化表面积: 67.67 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: 1.49
• LOG S: -3.14
• 极化表面积: 69.36 Å^2
• 可自由旋转的化学键: 4