1-(butan-2-yl)-N3-butyl-N5-(furan-2-ylmethyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 625026
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)NCCCC)C(=O)NCc1occc1
• Canonical SMILES: CCCCNC(=O)c1cn(cc(c1=O)C(=O)NCc1ccco1)C(CC)C
• InChI: InChI=1S/C20H27N3O4/c1-4-6-9-21-19(25)16-12-23(14(3)5-2)13-17(18(16)24)20(26)22-11-15-8-7-10-27-15/h7-8,10,12-14H,4-6,9,11H2,1-3H3,(H,21,25)(H,22,26)
• InChIKey: LXZXXQNOERTPKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(butan-2-yl)-N3-butyl-N5-(furan-2-ylmethyl)-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-butyl-N5-(furan-2-ylmethyl)-4-oxo-1-(sec-butyl)pyridine-3,5-dicarboxamide
• 别名: N-butyl-1-sec-butyl-N'-(2-furylmethyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.105855
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0692766
• LogD (pH = 7.4): 2.069276
• Log P: 2.0692768
• 摩尔折射率: 103.066 cm^3
• 极化性: 39.09861 Å^3
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.42
• LOG S: -5.51
• 极化表面积: 93.34 Å^2
• 可自由旋转的化学键: 6