3-[(2,2-diethylmorpholin-4-yl)methyl]-6-methoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 562842
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OC)CN1CC(OCC1)(CC)CC
• Canonical SMILES: CCC1(CC)OCCN(C1)Cc1cc2cc(OC)ccc2[nH]c1=O
• InChI: InChI=1S/C19H26N2O3/c1-4-19(5-2)13-21(8-9-24-19)12-15-10-14-11-16(23-3)6-7-17(14)20-18(15)22/h6-7,10-11H,4-5,8-9,12-13H2,1-3H3,(H,20,22)
• InChIKey: DLJDJDQBFMGSHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,2-diethylmorpholin-4-yl)methyl]-6-methoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-[(2,2-diethylmorpholin-4-yl)methyl]-6-methoxy-1H-quinolin-2-one
• 别名: 3-[(2,2-diethylmorpholin-4-yl)methyl]-6-methoxyquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.072639
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8211378
• LogD (pH = 7.4): 2.4474342
• Log P: 2.7866929
• 摩尔折射率: 96.7805 cm^3
• 极化性: 36.730255 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.26
• LOG S: -4.39
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 5