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

• ChemBase编号: 570740
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)C)CN(CCN1CCOCC1)CC
• Canonical SMILES: CCN(Cc1cc2cc(C)ccc2[nH]c1=O)CCN1CCOCC1
• InChI: InChI=1S/C19H27N3O2/c1-3-21(6-7-22-8-10-24-11-9-22)14-17-13-16-12-15(2)4-5-18(16)20-19(17)23/h4-5,12-13H,3,6-11,14H2,1-2H3,(H,20,23)
• InChIKey: FLRBCYGARAJYFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({ethyl[2-(morpholin-4-yl)ethyl]amino}methyl)-6-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({ethyl[2-(morpholin-4-yl)ethyl]amino}methyl)-6-methyl-1H-quinolin-2-one
• 别名: 3-{[ethyl(2-morpholin-4-ylethyl)amino]methyl}-6-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.870958
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9936389
• LogD (pH = 7.4): 0.69912696
• Log P: 2.0910416
• 摩尔折射率: 100.0212 cm^3
• 极化性: 37.507774 Å^3
• 极化表面积: 44.81 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: 2.29
• LOG S: -3.56
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 6