6-methyl-1-[(2-methylphenyl)methyl]-3-({[2-(morpholin-4-yl)ethyl]amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 482356
• 分子式: C25H31N3O2
• 平均质量: 405.53254
• 单一同位素质量: 405.24162725
• SMILES: n1(c(=O)c(cc2c1ccc(c2)C)CNCCN1CCOCC1)Cc1c(C)cccc1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(=O)n2Cc1ccccc1C)CNCCN1CCOCC1
• InChI: InChI=1S/C25H31N3O2/c1-19-7-8-24-22(15-19)16-23(17-26-9-10-27-11-13-30-14-12-27)25(29)28(24)18-21-6-4-3-5-20(21)2/h3-8,15-16,26H,9-14,17-18H2,1-2H3
• InChIKey: QFAXYPFNZQEXLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-1-[(2-methylphenyl)methyl]-3-({[2-(morpholin-4-yl)ethyl]amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 6-methyl-1-[(2-methylphenyl)methyl]-3-({[2-(morpholin-4-yl)ethyl]amino}methyl)quinolin-2-one
• 别名: 6-methyl-1-(2-methylbenzyl)-3-({[2-(4-morpholinyl)ethyl]amino}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): 0.5150364
• LogD (pH = 7.4): 2.1926916
• Log P: 3.4531462
• 摩尔折射率: 122.7476 cm^3
• 极化性: 47.039917 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.55
• LOG S: -2.33
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 7