2-methyl-3-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}quinoxaline

• ChemBase编号: 605909
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1c(c(nc2c1cccc2)C)CN1CC(Cn2nccc2)OCCC1
• Canonical SMILES: Cc1nc2ccccc2nc1CN1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C19H23N5O/c1-15-19(22-18-7-3-2-6-17(18)21-15)14-23-9-5-11-25-16(12-23)13-24-10-4-8-20-24/h2-4,6-8,10,16H,5,9,11-14H2,1H3
• InChIKey: ICSCIACQJKGXNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.2597639
• LogD (pH = 7.4): 1.30881
• Log P: 1.5841244
• 摩尔折射率: 106.6649 cm^3
• 极化性: 38.528114 Å^3
• 极化表面积: 56.07 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: 2.11
• LOG S: -2.45
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 4