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

• ChemBase编号: 676279
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN(CCN1CCCC1)C
• Canonical SMILES: CN(Cc1cc2ccc(cc2[nH]c1=O)C)CCN1CCCC1
• InChI: InChI=1S/C18H25N3O/c1-14-5-6-15-12-16(18(22)19-17(15)11-14)13-20(2)9-10-21-7-3-4-8-21/h5-6,11-12H,3-4,7-10,13H2,1-2H3,(H,19,22)
• InChIKey: RAOSWAVGYXXSJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.559624
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.206777
• LogD (pH = 7.4): 0.14166172
• Log P: 2.3585315
• 摩尔折射率: 93.7391 cm^3
• 极化性: 34.986824 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.85
• LOG S: -3.82
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 5