1-(butan-2-yl)-N3-(2,3-dihydro-1H-inden-2-yl)-4-oxo-N5-(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 318461
• 分子式: C23H27N3O3
• 平均质量: 393.47878
• 单一同位素质量: 393.20524174
• SMILES: c1(c(=O)c(cn(c1)C(CC)C)C(=O)NCC=C)C(=O)NC1Cc2c(C1)cccc2
• Canonical SMILES: C=CCNC(=O)c1cn(cc(c1=O)C(=O)NC1Cc2c(C1)cccc2)C(CC)C
• InChI: InChI=1S/C23H27N3O3/c1-4-10-24-22(28)19-13-26(15(3)5-2)14-20(21(19)27)23(29)25-18-11-16-8-6-7-9-17(16)12-18/h4,6-9,13-15,18H,1,5,10-12H2,2-3H3,(H,24,28)(H,25,29)
• InChIKey: MGTFVJBPQUANKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(butan-2-yl)-N3-(2,3-dihydro-1H-inden-2-yl)-4-oxo-N5-(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-(2,3-dihydro-1H-inden-2-yl)-4-oxo-N5-(prop-2-en-1-yl)-1-(sec-butyl)pyridine-3,5-dicarboxamide
• 别名: N-allyl-1-sec-butyl-N'-(2,3-dihydro-1H-inden-2-yl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.895574
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8046975
• LogD (pH = 7.4): 2.8046978
• Log P: 2.8046978
• 摩尔折射率: 113.699 cm^3
• 极化性: 43.075283 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.45
• LOG S: -6.58
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 6