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

• ChemBase编号: 458151
• 分子式: C22H30N4O2
• 平均质量: 382.4992
• 单一同位素质量: 382.23687622
• SMILES: N1(C(=O)c2cc3nc(c(nc3cc2)C)C)CC(OCCC1)CN1CCCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(c(n2)C)C)N1CCCOC(C1)CN1CCCCC1
• InChI: InChI=1S/C22H30N4O2/c1-16-17(2)24-21-13-18(7-8-20(21)23-16)22(27)26-11-6-12-28-19(15-26)14-25-9-4-3-5-10-25/h7-8,13,19H,3-6,9-12,14-15H2,1-2H3
• InChIKey: WKRRQDZXXJVYEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-6-[2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]quinoxaline
• IUPAC传统名: 2,3-dimethyl-6-[2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carbonyl]quinoxaline
• 别名: 2,3-dimethyl-6-{[2-(1-piperidinylmethyl)-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): -1.2633358
• LogD (pH = 7.4): 0.4840603
• Log P: 1.6300482
• 摩尔折射率: 109.2764 cm^3
• 极化性: 43.436344 Å^3
• 极化表面积: 58.56 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: 1.63
• LOG S: -3.38
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 3