3-({ethyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-7-methoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 598434
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN(Cc1cn(nc1)C)CC
• Canonical SMILES: CCN(Cc1cc2ccc(cc2[nH]c1=O)OC)Cc1cnn(c1)C
• InChI: InChI=1S/C18H22N4O2/c1-4-22(11-13-9-19-21(2)10-13)12-15-7-14-5-6-16(24-3)8-17(14)20-18(15)23/h5-10H,4,11-12H2,1-3H3,(H,20,23)
• InChIKey: QRYBVVHTSSUEIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.197214
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.55421424
• LogD (pH = 7.4): 1.1874491
• Log P: 1.7721381
• 摩尔折射率: 107.8656 cm^3
• 极化性: 35.719303 Å^3
• 极化表面积: 59.39 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: 2.25
• LOG S: -3.5
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 6