1-cyclopentyl-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: 727809
• 分子式: C24H27N3O3
• 平均质量: 405.48948
• 单一同位素质量: 405.20524174
• SMILES: c1(c(=O)c(cn(c1)C1CCCC1)C(=O)NCC=C)C(=O)NC1Cc2c(C1)cccc2
• Canonical SMILES: C=CCNC(=O)c1cn(cc(c1=O)C(=O)NC1Cc2c(C1)cccc2)C1CCCC1
• InChI: InChI=1S/C24H27N3O3/c1-2-11-25-23(29)20-14-27(19-9-5-6-10-19)15-21(22(20)28)24(30)26-18-12-16-7-3-4-8-17(16)13-18/h2-4,7-8,14-15,18-19H,1,5-6,9-13H2,(H,25,29)(H,26,30)
• InChIKey: SWVQRSLHFMZBOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-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: 1-cyclopentyl-N3-(2,3-dihydro-1H-inden-2-yl)-4-oxo-N5-(prop-2-en-1-yl)pyridine-3,5-dicarboxamide
• 别名: N-allyl-1-cyclopentyl-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: 14.8527775
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.863494
• LogD (pH = 7.4): 2.8634942
• Log P: 2.8634942
• 摩尔折射率: 116.4208 cm^3
• 极化性: 44.188858 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.55
• LOG S: -7.11
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 6