7-methoxy-3-({methyl[2-(2-oxopiperidin-1-yl)ethyl]amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 388434
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)OC)CN(CCN1C(=O)CCCC1)C
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)c(c2)CN(CCN1CCCCC1=O)C
• InChI: InChI=1S/C19H25N3O3/c1-21(9-10-22-8-4-3-5-18(22)23)13-15-11-14-6-7-16(25-2)12-17(14)20-19(15)24/h6-7,11-12H,3-5,8-10,13H2,1-2H3,(H,20,24)
• InChIKey: GAGATNHRVZSGKV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.197376
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1451911
• LogD (pH = 7.4): 0.59624857
• Log P: 1.1801075
• 摩尔折射率: 99.3876 cm^3
• 极化性: 37.25077 Å^3
• 极化表面积: 61.88 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: 2.09
• LOG S: -3.49
• 极化表面积: 65.64 Å^2
• 可自由旋转的化学键: 6