N-(1-cyclopropanecarbonylazepan-3-yl)-2-(4-methyl-2-oxo-1,2-dihydroquinolin-1-yl)acetamide

• ChemBase编号: 628256
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: n1(c(=O)cc(c2c1cccc2)C)CC(=O)NC1CN(C(=O)C2CC2)CCCC1
• Canonical SMILES: O=C(Cn1c(=O)cc(c2c1cccc2)C)NC1CCCCN(C1)C(=O)C1CC1
• InChI: InChI=1S/C22H27N3O3/c1-15-12-21(27)25(19-8-3-2-7-18(15)19)14-20(26)23-17-6-4-5-11-24(13-17)22(28)16-9-10-16/h2-3,7-8,12,16-17H,4-6,9-11,13-14H2,1H3,(H,23,26)
• InChIKey: AVNGRLJTQKSTIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cyclopropanecarbonylazepan-3-yl)-2-(4-methyl-2-oxo-1,2-dihydroquinolin-1-yl)acetamide
• IUPAC传统名: N-(1-cyclopropanecarbonylazepan-3-yl)-2-(4-methyl-2-oxoquinolin-1-yl)acetamide
• 别名: N-[1-(cyclopropylcarbonyl)azepan-3-yl]-2-(4-methyl-2-oxoquinolin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.012721
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5907876
• LogD (pH = 7.4): 1.590788
• Log P: 1.590788
• 摩尔折射率: 106.9823 cm^3
• 极化性: 41.0555 Å^3
• 极化表面积: 69.72 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: 1
• Log P: 1.82
• LOG S: -3.54
• 极化表面积: 71.41 Å^2
• 可自由旋转的化学键: 4