3-{[4-(dimethylamino)azepan-1-yl]methyl}-5,6,7-trimethoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 668154
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: c1(cc2c([nH]c1=O)cc(c(c2OC)OC)OC)CN1CCC(N(C)C)CCC1
• Canonical SMILES: COc1cc2[nH]c(=O)c(cc2c(c1OC)OC)CN1CCCC(CC1)N(C)C
• InChI: InChI=1S/C21H31N3O4/c1-23(2)15-7-6-9-24(10-8-15)13-14-11-16-17(22-21(14)25)12-18(26-3)20(28-5)19(16)27-4/h11-12,15H,6-10,13H2,1-5H3,(H,22,25)
• InChIKey: NCGDTQREBPAYTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[4-(dimethylamino)azepan-1-yl]methyl}-5,6,7-trimethoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[4-(dimethylamino)azepan-1-yl]methyl}-5,6,7-trimethoxy-1H-quinolin-2-one
• 别名: 3-{[4-(dimethylamino)-1-azepanyl]methyl}-5,6,7-trimethoxy-2(1H)-quinolinone

理论计算性质

JChem

• Acid pKa: 13.367091
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.5624995
• LogD (pH = 7.4): -1.4137549
• Log P: 1.4918232
• 摩尔折射率: 112.6231 cm^3
• 极化性: 42.60905 Å^3
• 极化表面积: 63.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.67
• LOG S: -4.32
• 极化表面积: 67.03 Å^2
• 可自由旋转的化学键: 6