N-[2-(diethylamino)ethyl]-N,2-diethyl-6-methyl-1-[(5-methylfuran-2-yl)methyl]-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 717001
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: c1(c(n(c(cc1=O)C)Cc1oc(cc1)C)CC)C(=O)N(CCN(CC)CC)CC
• Canonical SMILES: CCN(C(=O)c1c(=O)cc(n(c1CC)Cc1ccc(o1)C)C)CCN(CC)CC
• InChI: InChI=1S/C23H35N3O3/c1-7-20-22(23(28)25(10-4)14-13-24(8-2)9-3)21(27)15-17(5)26(20)16-19-12-11-18(6)29-19/h11-12,15H,7-10,13-14,16H2,1-6H3
• InChIKey: QUMWLYYFEJRXLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(diethylamino)ethyl]-N,2-diethyl-6-methyl-1-[(5-methylfuran-2-yl)methyl]-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[2-(diethylamino)ethyl]-N,2-diethyl-6-methyl-1-[(5-methylfuran-2-yl)methyl]-4-oxopyridine-3-carboxamide
• 别名: N-[2-(diethylamino)ethyl]-N,2-diethyl-6-methyl-1-[(5-methyl-2-furyl)methyl]-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.15019372
• LogD (pH = 7.4): 1.9208412
• Log P: 2.8844695
• 摩尔折射率: 121.1813 cm^3
• 极化性: 44.83473 Å^3
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.41
• LOG S: -1.19
• 极化表面积: 58.69 Å^2
• 可自由旋转的化学键: 5