N3-cyclopentyl-1-(2-methylpropyl)-4-oxo-N5-(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 745587
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: c1(c(=O)c(cn(c1)CC(C)C)C(=O)NCC=C)C(=O)NC1CCCC1
• Canonical SMILES: C=CCNC(=O)c1cn(CC(C)C)cc(c1=O)C(=O)NC1CCCC1
• InChI: InChI=1S/C19H27N3O3/c1-4-9-20-18(24)15-11-22(10-13(2)3)12-16(17(15)23)19(25)21-14-7-5-6-8-14/h4,11-14H,1,5-10H2,2-3H3,(H,20,24)(H,21,25)
• InChIKey: CXGKYAMEYIVLND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-cyclopentyl-1-(2-methylpropyl)-4-oxo-N5-(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-cyclopentyl-1-(2-methylpropyl)-4-oxo-N5-(prop-2-en-1-yl)pyridine-3,5-dicarboxamide
• 别名: N-allyl-N'-cyclopentyl-1-isobutyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.046198
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9950069
• LogD (pH = 7.4): 1.9950075
• Log P: 1.9950075
• 摩尔折射率: 97.8176 cm^3
• 极化性: 37.17699 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: 1.03
• LOG S: -5.28
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 6