3-({6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}methyl)-7-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 594554
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN1CC(CN(C)C)COCC1
• Canonical SMILES: CN(CC1COCCN(C1)Cc1cc2ccc(cc2[nH]c1=O)C)C
• InChI: InChI=1S/C19H27N3O2/c1-14-4-5-16-9-17(19(23)20-18(16)8-14)12-22-6-7-24-13-15(11-22)10-21(2)3/h4-5,8-9,15H,6-7,10-13H2,1-3H3,(H,20,23)
• InChIKey: OIMJBMHEXBOQSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}methyl)-7-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}methyl)-7-methyl-1H-quinolin-2-one
• 别名: 3-({6-[(dimethylamino)methyl]-1,4-oxazepan-4-yl}methyl)-7-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.55953
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.832991
• LogD (pH = 7.4): -0.52070856
• Log P: 1.7880195
• 摩尔折射率: 99.83 cm^3
• 极化性: 37.507854 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 2.73
• LOG S: -3.93
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 4