6-({ethyl[(5-methylfuran-2-yl)methyl]amino}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 431554
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: c1(c(=O)[nH]c(cc1)CN(Cc1oc(cc1)C)CC)C(=O)N
• Canonical SMILES: CCN(Cc1ccc(c(=O)[nH]1)C(=O)N)Cc1ccc(o1)C
• InChI: InChI=1S/C15H19N3O3/c1-3-18(9-12-6-4-10(2)21-12)8-11-5-7-13(14(16)19)15(20)17-11/h4-7H,3,8-9H2,1-2H3,(H2,16,19)(H,17,20)
• InChIKey: RETOVUCYIQWNTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({ethyl[(5-methylfuran-2-yl)methyl]amino}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-({ethyl[(5-methylfuran-2-yl)methyl]amino}methyl)-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-({ethyl[(5-methyl-2-furyl)methyl]amino}methyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.167501
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.7674389
• LogD (pH = 7.4): -0.23980086
• Log P: 0.0021606926
• 摩尔折射率: 81.9332 cm^3
• 极化性: 30.124508 Å^3
• 极化表面积: 88.57 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: 2
• Log P: 0.01
• LOG S: -2.63
• 极化表面积: 92.33 Å^2
• 可自由旋转的化学键: 6