1-[2-(4-cyclobutanecarbonyl-1,4-diazepan-1-yl)-2-oxoethyl]-2-methyl-1,4-dihydroquinolin-4-one

• ChemBase编号: 414747
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC(=O)N1CCN(C(=O)C2CCC2)CCC1
• Canonical SMILES: O=C(N1CCCN(CC1)C(=O)C1CCC1)Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C22H27N3O3/c1-16-14-20(26)18-8-2-3-9-19(18)25(16)15-21(27)23-10-5-11-24(13-12-23)22(28)17-6-4-7-17/h2-3,8-9,14,17H,4-7,10-13,15H2,1H3
• InChIKey: SWQBYNJVRGDOGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-cyclobutanecarbonyl-1,4-diazepan-1-yl)-2-oxoethyl]-2-methyl-1,4-dihydroquinolin-4-one
• IUPAC传统名: 1-[2-(4-cyclobutanecarbonyl-1,4-diazepan-1-yl)-2-oxoethyl]-2-methylquinolin-4-one
• 别名: 1-{2-[4-(cyclobutylcarbonyl)-1,4-diazepan-1-yl]-2-oxoethyl}-2-methylquinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 16.977406
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4646649
• LogD (pH = 7.4): 1.4646664
• Log P: 1.4646665
• 摩尔折射率: 109.9597 cm^3
• 极化性: 40.97687 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.77
• 极化表面积: 62.62 Å^2
• 可自由旋转的化学键: 3