methyl 2-(3-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-7-methyl-2-oxo-1,2-dihydroquinolin-1-yl)acetate

• ChemBase编号: 642117
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: n1(c(=O)c(cc2c1cc(cc2)C)CN(Cc1ccncc1)CC)CC(=O)OC
• Canonical SMILES: CCN(Cc1cc2ccc(cc2n(c1=O)CC(=O)OC)C)Cc1ccncc1
• InChI: InChI=1S/C22H25N3O3/c1-4-24(13-17-7-9-23-10-8-17)14-19-12-18-6-5-16(2)11-20(18)25(22(19)27)15-21(26)28-3/h5-12H,4,13-15H2,1-3H3
• InChIKey: BLLSLDHQTJGTEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(3-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-7-methyl-2-oxo-1,2-dihydroquinolin-1-yl)acetate
• IUPAC传统名: methyl 2-(3-{[ethyl(pyridin-4-ylmethyl)amino]methyl}-7-methyl-2-oxoquinolin-1-yl)acetate
• 别名: methyl [3-{[ethyl(4-pyridinylmethyl)amino]methyl}-7-methyl-2-oxo-1(2H)-quinolinyl]acetate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3043609
• LogD (pH = 7.4): 1.4697732
• Log P: 2.2856417
• 摩尔折射率: 109.3529 cm^3
• 极化性: 41.787003 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.27
• LOG S: -2.27
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6