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

• ChemBase编号: 729069
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1(c(=O)cnc2c1cccc2)CC(=O)N1CC(Cn2nccc2)OCCC1
• Canonical SMILES: O=C(N1CCCOC(C1)Cn1cccn1)Cn1c(=O)cnc2c1cccc2
• InChI: InChI=1S/C19H21N5O3/c25-18-11-20-16-5-1-2-6-17(16)24(18)14-19(26)22-8-4-10-27-15(12-22)13-23-9-3-7-21-23/h1-3,5-7,9,11,15H,4,8,10,12-14H2
• InChIKey: DJLIGFDGGUNUGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.240946
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.3747004
• LogD (pH = 7.4): 0.37483737
• Log P: 0.37483913
• 摩尔折射率: 111.8835 cm^3
• 极化性: 37.53297 Å^3
• 极化表面积: 80.03 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: 5
• 质子供体: 0
• Log P: 0.68
• LOG S: -2.46
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 4