3-({[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}methyl)-1-(2-methoxyethyl)-6-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 339559
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(=O)n(c2c(cc1CNCCn1nc(cc1C)C)cc(cc2)C)CCOC
• Canonical SMILES: COCCn1c(=O)c(CNCCn2nc(cc2C)C)cc2c1ccc(c2)C
• InChI: InChI=1S/C21H28N4O2/c1-15-5-6-20-18(11-15)13-19(21(26)24(20)9-10-27-4)14-22-7-8-25-17(3)12-16(2)23-25/h5-6,11-13,22H,7-10,14H2,1-4H3
• InChIKey: KACNLBRHQYEERH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}methyl)-1-(2-methoxyethyl)-6-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({[2-(3,5-dimethylpyrazol-1-yl)ethyl]amino}methyl)-1-(2-methoxyethyl)-6-methylquinolin-2-one
• 别名: 3-({[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]amino}methyl)-1-(2-methoxyethyl)-6-methyl-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7633685
• LogD (pH = 7.4): 0.95041233
• Log P: 1.9286447
• 摩尔折射率: 119.7773 cm^3
• 极化性: 41.027046 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 2.08
• LOG S: -4.31
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 7