7-methoxy-3-({methyl[2-(morpholin-4-yl)propyl]amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 635033
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN(CC(N1CCOCC1)C)C
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)c(c2)CN(CC(N1CCOCC1)C)C
• InChI: InChI=1S/C19H27N3O3/c1-14(22-6-8-25-9-7-22)12-21(2)13-16-10-15-4-5-17(24-3)11-18(15)20-19(16)23/h4-5,10-11,14H,6-9,12-13H2,1-3H3,(H,20,23)
• InChIKey: DQBJTSLIXJVEBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.197417
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.647618
• LogD (pH = 7.4): 0.03641074
• Log P: 1.4797161
• 摩尔折射率: 101.1134 cm^3
• 极化性: 38.25748 Å^3
• 极化表面积: 54.04 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: 5
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.38
• 极化表面积: 57.8 Å^2
• 可自由旋转的化学键: 6