N3-[1-(furan-2-yl)ethyl]-1-(2-methylpropyl)-4-oxo-N5-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 605338
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: c1(c(=O)c(C(=O)NC(C)C)cn(c1)CC(C)C)C(=O)NC(c1occc1)C
• Canonical SMILES: CC(Cn1cc(C(=O)NC(c2ccco2)C)c(=O)c(c1)C(=O)NC(C)C)C
• InChI: InChI=1S/C20H27N3O4/c1-12(2)9-23-10-15(19(25)21-13(3)4)18(24)16(11-23)20(26)22-14(5)17-7-6-8-27-17/h6-8,10-14H,9H2,1-5H3,(H,21,25)(H,22,26)
• InChIKey: KDDXVBPCSPWOKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[1-(furan-2-yl)ethyl]-1-(2-methylpropyl)-4-oxo-N5-(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-[1-(furan-2-yl)ethyl]-N5-isopropyl-1-(2-methylpropyl)-4-oxopyridine-3,5-dicarboxamide
• 别名: N-[1-(2-furyl)ethyl]-1-isobutyl-N'-isopropyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• 极化性: 39.098274 Å^3
• 极化表面积: 91.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 12.884932
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8837333
• LogD (pH = 7.4): 1.8837323
• Log P: 1.8837336
• 摩尔折射率: 102.8314 cm^3

Provided by Chembridge

• 极化表面积: 93.34 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 1.07
• LOG S: -5.28