8-(4-cyclobutanecarbonyl-1,4-diazepane-1-carbonyl)-2-methyl-1,4-dihydroquinolin-4-one

• ChemBase编号: 387789
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: c12c(C(=O)N3CCN(C(=O)C4CCC4)CCC3)cccc1c(=O)cc([nH]2)C
• Canonical SMILES: Cc1cc(=O)c2c([nH]1)c(ccc2)C(=O)N1CCCN(CC1)C(=O)C1CCC1
• InChI: InChI=1S/C21H25N3O3/c1-14-13-18(25)16-7-3-8-17(19(16)22-14)21(27)24-10-4-9-23(11-12-24)20(26)15-5-2-6-15/h3,7-8,13,15H,2,4-6,9-12H2,1H3,(H,22,25)
• InChIKey: RDZAUSCZYSUSPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(4-cyclobutanecarbonyl-1,4-diazepane-1-carbonyl)-2-methyl-1,4-dihydroquinolin-4-one
• IUPAC传统名: 8-(4-cyclobutanecarbonyl-1,4-diazepane-1-carbonyl)-2-methyl-1H-quinolin-4-one
• 别名: 8-{[4-(cyclobutylcarbonyl)-1,4-diazepan-1-yl]carbonyl}-2-methylquinolin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 10.709531
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8083305
• LogD (pH = 7.4): 1.8081313
• Log P: 1.8083336
• 摩尔折射率: 106.8965 cm^3
• 极化性: 38.925003 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.71
• 极化表面积: 73.48 Å^2
• 可自由旋转的化学键: 2