3-({ethyl[(5-methylfuran-2-yl)methyl]amino}methyl)-6-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 759884
• 分子式: C19H22N2O2
• 平均质量: 310.39018
• 单一同位素质量: 310.16812795
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)C)CN(Cc1oc(cc1)C)CC
• Canonical SMILES: CCN(Cc1cc2cc(C)ccc2[nH]c1=O)Cc1ccc(o1)C
• InChI: InChI=1S/C19H22N2O2/c1-4-21(12-17-7-6-14(3)23-17)11-16-10-15-9-13(2)5-8-18(15)20-19(16)22/h5-10H,4,11-12H2,1-3H3,(H,20,22)
• InChIKey: ZMHNYDJWLZBGJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({ethyl[(5-methylfuran-2-yl)methyl]amino}methyl)-6-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({ethyl[(5-methylfuran-2-yl)methyl]amino}methyl)-6-methyl-1H-quinolin-2-one
• 别名: 3-({ethyl[(5-methyl-2-furyl)methyl]amino}methyl)-6-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.870843
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.781852
• LogD (pH = 7.4): 2.5487902
• Log P: 3.2751787
• 摩尔折射率: 95.0808 cm^3
• 极化性: 35.03056 Å^3
• 极化表面积: 45.48 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: 4.09
• LOG S: -4.96
• 极化表面积: 49.24 Å^2
• 可自由旋转的化学键: 5