3-{[ethyl(oxan-4-ylmethyl)amino]methyl}-7-methoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 696634
• 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(CC1CCOCC1)CC
• Canonical SMILES: CCN(Cc1cc2ccc(cc2[nH]c1=O)OC)CC1CCOCC1
• InChI: InChI=1S/C19H26N2O3/c1-3-21(12-14-6-8-24-9-7-14)13-16-10-15-4-5-17(23-2)11-18(15)20-19(16)22/h4-5,10-11,14H,3,6-9,12-13H2,1-2H3,(H,20,22)
• InChIKey: UEAXEPXZGXCKGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[ethyl(oxan-4-ylmethyl)amino]methyl}-7-methoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[ethyl(oxan-4-ylmethyl)amino]methyl}-7-methoxy-1H-quinolin-2-one
• 别名: 3-{[ethyl(tetrahydro-2H-pyran-4-ylmethyl)amino]methyl}-7-methoxyquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.197649
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.380099
• LogD (pH = 7.4): -0.23135793
• Log P: 2.0415916
• 摩尔折射率: 97.6431 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: 2.73
• LOG S: -3.94
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 6