N5-(furan-2-ylmethyl)-N3-methyl-1,N3-bis(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 832937
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCc1occc1)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(Cn1cc(C(=O)NCc2ccco2)c(=O)c(c1)C(=O)N(CC(C)C)C)C
• InChI: InChI=1S/C21H29N3O4/c1-14(2)10-23(5)21(27)18-13-24(11-15(3)4)12-17(19(18)25)20(26)22-9-16-7-6-8-28-16/h6-8,12-15H,9-11H2,1-5H3,(H,22,26)
• InChIKey: SOLHJTOMEGDTFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N5-(furan-2-ylmethyl)-N3-methyl-1,N3-bis(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N5-(furan-2-ylmethyl)-N3-methyl-1,N3-bis(2-methylpropyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: N'-(2-furylmethyl)-N,1-diisobutyl-N-methyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• LogD (pH = 7.4): 2.1617544
• Log P: 2.1617548
• 摩尔折射率: 107.8861 cm^3
• 极化性: 40.934334 Å^3
• 极化表面积: 82.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 13.2871
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1617541

Provided by Chembridge

• Log P: 1.08
• LOG S: -4.58
• 极化表面积: 84.55 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1