3-{4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carbonyl}-1,6-dimethyl-1,4-dihydroquinolin-4-one

• ChemBase编号: 567030
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(c(=O)c2c(n(c1)C)ccc(c2)C)C(=O)N1CCC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)c1cn(C)c2c(c1=O)cc(cc2)C)C
• InChI: InChI=1S/C21H29N3O3/c1-15-6-7-18-16(12-15)19(25)17(13-23(18)4)20(26)24-10-5-8-21(27,9-11-24)14-22(2)3/h6-7,12-13,27H,5,8-11,14H2,1-4H3
• InChIKey: CSSOHDQOPMOHJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carbonyl}-1,6-dimethyl-1,4-dihydroquinolin-4-one
• IUPAC传统名: 3-{4-[(dimethylamino)methyl]-4-hydroxyazepane-1-carbonyl}-1,6-dimethylquinolin-4-one
• 别名: 3-({4-[(dimethylamino)methyl]-4-hydroxy-1-azepanyl}carbonyl)-1,6-dimethyl-4(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 14.369461
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5517085
• LogD (pH = 7.4): 0.20328242
• Log P: 1.3047719
• 摩尔折射率: 108.2622 cm^3
• 极化性: 40.717056 Å^3
• 极化表面积: 64.09 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: 4
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.26
• 极化表面积: 65.78 Å^2
• 可自由旋转的化学键: 3