3-{[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]methyl}-8-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 771443
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2C)CN1CCN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)Cc1cc2cccc(c2[nH]c1=O)C
• InChI: InChI=1S/C19H25N3O3/c1-14-5-3-6-15-11-16(19(24)20-18(14)15)12-21-7-4-8-22(10-9-21)17(23)13-25-2/h3,5-6,11H,4,7-10,12-13H2,1-2H3,(H,20,24)
• InChIKey: RAFMJLYVCQQYOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]methyl}-8-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[4-(2-methoxyacetyl)-1,4-diazepan-1-yl]methyl}-8-methyl-1H-quinolin-2-one
• 别名: 3-{[4-(methoxyacetyl)-1,4-diazepan-1-yl]methyl}-8-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.699106
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1827492
• LogD (pH = 7.4): 0.48800638
• Log P: 0.8939417
• 摩尔折射率: 99.8191 cm^3
• 极化性: 37.1918 Å^3
• 极化表面积: 61.88 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: 1.75
• LOG S: -3.2
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 4