N3-cycloheptyl-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N5-(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 406060
• 分子式: C23H29N3O4
• 平均质量: 411.49406
• 单一同位素质量: 411.21580642
• SMILES: c1(c(=O)c(cn(c1)Cc1oc(cc1)C)C(=O)NCC=C)C(=O)NC1CCCCCC1
• Canonical SMILES: C=CCNC(=O)c1cn(Cc2ccc(o2)C)cc(c1=O)C(=O)NC1CCCCCC1
• InChI: InChI=1S/C23H29N3O4/c1-3-12-24-22(28)19-14-26(13-18-11-10-16(2)30-18)15-20(21(19)27)23(29)25-17-8-6-4-5-7-9-17/h3,10-11,14-15,17H,1,4-9,12-13H2,2H3,(H,24,28)(H,25,29)
• InChIKey: BRFIIAQGKCEAFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-cycloheptyl-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N5-(prop-2-en-1-yl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-cycloheptyl-1-[(5-methylfuran-2-yl)methyl]-4-oxo-N5-(prop-2-en-1-yl)pyridine-3,5-dicarboxamide
• 别名: N-allyl-N'-cycloheptyl-1-[(5-methyl-2-furyl)methyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.578013
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6241221
• LogD (pH = 7.4): 2.6241229
• Log P: 2.6241229
• 摩尔折射率: 115.4286 cm^3
• 极化性: 43.566742 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.93
• LOG S: -6.74
• 极化表面积: 93.34 Å^2
• 可自由旋转的化学键: 7