2-(4-methyl-1,4-diazepan-1-yl)-N-[2-(quinolin-8-yloxy)ethyl]acetamide

• ChemBase编号: 336162
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: N1(CC(=O)NCCOc2c3ncccc3ccc2)CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)CC(=O)NCCOc1cccc2c1nccc2
• InChI: InChI=1S/C19H26N4O2/c1-22-10-4-11-23(13-12-22)15-18(24)20-9-14-25-17-7-2-5-16-6-3-8-21-19(16)17/h2-3,5-8H,4,9-15H2,1H3,(H,20,24)
• InChIKey: TYKIQZSKGBYHTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,4-diazepan-1-yl)-N-[2-(quinolin-8-yloxy)ethyl]acetamide
• IUPAC传统名: 2-(4-methyl-1,4-diazepan-1-yl)-N-[2-(quinolin-8-yloxy)ethyl]acetamide
• 别名: 2-(4-methyl-1,4-diazepan-1-yl)-N-[2-(quinolin-8-yloxy)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.501321
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.19649
• LogD (pH = 7.4): -0.45635316
• Log P: 0.7936698
• 摩尔折射率: 98.1806 cm^3
• 极化性: 39.58487 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.61
• LOG S: -3.08
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6