3-{[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 444357
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)CN(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: O=c1[nH]c2ccccc2cc1CN(Cc1ccccn1)CC1CCCO1
• InChI: InChI=1S/C21H23N3O2/c25-21-17(12-16-6-1-2-9-20(16)23-21)13-24(15-19-8-5-11-26-19)14-18-7-3-4-10-22-18/h1-4,6-7,9-10,12,19H,5,8,11,13-15H2,(H,23,25)
• InChIKey: DUEAVMOELRRONS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-{[(oxolan-2-ylmethyl)(pyridin-2-ylmethyl)amino]methyl}-1H-quinolin-2-one
• 别名: 3-{[(pyridin-2-ylmethyl)(tetrahydrofuran-2-ylmethyl)amino]methyl}quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.555605
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1182274
• LogD (pH = 7.4): 2.3320696
• Log P: 2.4275298
• 摩尔折射率: 103.326 cm^3
• 极化性: 39.227753 Å^3
• 极化表面积: 54.46 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: -2.23
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6