3-{[ethyl(oxan-2-ylmethyl)amino]methyl}-7-methoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 413297
• 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)ccc(c2)OC)CN(CC1OCCCC1)CC
• Canonical SMILES: CCN(Cc1cc2ccc(cc2[nH]c1=O)OC)CC1CCCCO1
• InChI: InChI=1S/C19H26N2O3/c1-3-21(13-17-6-4-5-9-24-17)12-15-10-14-7-8-16(23-2)11-18(14)20-19(15)22/h7-8,10-11,17H,3-6,9,12-13H2,1-2H3,(H,20,22)
• InChIKey: HGPSSPWKFRJRIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[ethyl(oxan-2-ylmethyl)amino]methyl}-7-methoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[ethyl(oxan-2-ylmethyl)amino]methyl}-7-methoxy-1H-quinolin-2-one
• 别名: 3-{[ethyl(tetrahydro-2H-pyran-2-ylmethyl)amino]methyl}-7-methoxyquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.1973095
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4382024
• LogD (pH = 7.4): 1.3022923
• Log P: 2.4829626
• 摩尔折射率: 97.2053 cm^3
• 极化性: 36.730194 Å^3
• 极化表面积: 50.8 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: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.09
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 6