2,3-dimethyl-6-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]quinoxaline

• ChemBase编号: 688519
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: N1(C(=O)c2cc3nc(c(nc3cc2)C)C)CC(Cn2nccc2)OCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)N1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C20H23N5O2/c1-14-15(2)23-19-11-16(5-6-18(19)22-14)20(26)24-8-4-10-27-17(12-24)13-25-9-3-7-21-25/h3,5-7,9,11,17H,4,8,10,12-13H2,1-2H3
• InChIKey: CGSLMEGTBNDDLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-6-[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]quinoxaline
• IUPAC传统名: 2,3-dimethyl-6-[2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carbonyl]quinoxaline
• 别名: 2,3-dimethyl-6-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]carbonyl}quinoxaline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.99041367
• LogD (pH = 7.4): 0.99061584
• Log P: 0.9906184
• 摩尔折射率: 112.1077 cm^3
• 极化性: 39.828747 Å^3
• 极化表面积: 73.14 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: 5
• 质子供体: 0
• Log P: 0.47
• LOG S: -2.27
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 3