N-methyl-2-(2-oxoazepan-1-yl)-N-(quinolin-2-ylmethyl)acetamide

• ChemBase编号: 703398
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: N1(C(=O)CCCCC1)CC(=O)N(Cc1nc2c(cc1)cccc2)C
• Canonical SMILES: CN(C(=O)CN1CCCCCC1=O)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C19H23N3O2/c1-21(19(24)14-22-12-6-2-3-9-18(22)23)13-16-11-10-15-7-4-5-8-17(15)20-16/h4-5,7-8,10-11H,2-3,6,9,12-14H2,1H3
• InChIKey: BIDJBEIZENHSHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(2-oxoazepan-1-yl)-N-(quinolin-2-ylmethyl)acetamide
• IUPAC传统名: N-methyl-2-(2-oxoazepan-1-yl)-N-(quinolin-2-ylmethyl)acetamide
• 别名: N-methyl-2-(2-oxoazepan-1-yl)-N-(quinolin-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 19.450167
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6106213
• LogD (pH = 7.4): 1.6151386
• Log P: 1.6151966
• 摩尔折射率: 92.0685 cm^3
• 极化性: 37.047726 Å^3
• 极化表面积: 53.51 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: 3
• 质子供体: 0
• Log P: 1.65
• LOG S: -2.98
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4