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

• ChemBase编号: 517895
• 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)cccc2)CN(CCN1CCCC1)CC
• Canonical SMILES: CCN(Cc1cc2ccccc2[nH]c1=O)CCN1CCCC1
• InChI: InChI=1S/C18H25N3O/c1-2-20(11-12-21-9-5-6-10-21)14-16-13-15-7-3-4-8-17(15)19-18(16)22/h3-4,7-8,13H,2,5-6,9-12,14H2,1H3,(H,19,22)
• InChIKey: OCYWPJIJNCVDHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.555781
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.4587035
• LogD (pH = 7.4): -0.020480957
• Log P: 2.2019181
• 摩尔折射率: 93.4465 cm^3
• 极化性: 35.066162 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.88
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 6