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

• ChemBase编号: 489117
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: c1(c(n(c(cc1=O)C)Cc1oc(cc1)C)CC)C(=O)NCCCn1cncc1
• Canonical SMILES: CCc1c(C(=O)NCCCn2cncc2)c(=O)cc(n1Cc1ccc(o1)C)C
• InChI: InChI=1S/C21H26N4O3/c1-4-18-20(21(27)23-8-5-10-24-11-9-22-14-24)19(26)12-15(2)25(18)13-17-7-6-16(3)28-17/h6-7,9,11-12,14H,4-5,8,10,13H2,1-3H3,(H,23,27)
• InChIKey: RNJTYNFMPWKOLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.959675
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0057751
• LogD (pH = 7.4): 1.4699463
• Log P: 1.5386117
• 摩尔折射率: 110.8256 cm^3
• 极化性: 40.524326 Å^3
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.06
• LOG S: -4.98
• 极化表面积: 82.06 Å^2
• 可自由旋转的化学键: 7