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

• ChemBase编号: 429548
• 分子式: C26H27N3O5
• 平均质量: 461.50968
• 单一同位素质量: 461.19507098
• SMILES: c1(c(=O)c(cn(c1)Cc1oc(cc1)C)C(=O)NCC=C)C(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: C=CCNC(=O)c1cn(Cc2ccc(o2)C)cc(c1=O)C(=O)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C26H27N3O5/c1-3-11-27-25(31)21-15-29(14-19-9-8-17(2)34-19)16-22(24(21)30)26(32)28-13-23-20-7-5-4-6-18(20)10-12-33-23/h3-9,15-16,23H,1,10-14H2,2H3,(H,27,31)(H,28,32)
• InChIKey: IVRIFLRZPYFAGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.38812
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1574364
• LogD (pH = 7.4): 2.1574366
• Log P: 2.1574368
• 摩尔折射率: 128.4493 cm^3
• 极化性: 48.248486 Å^3
• 极化表面积: 100.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.07
• LOG S: -6.9
• 极化表面积: 102.57 Å^2
• 可自由旋转的化学键: 8