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

• ChemBase编号: 755901
• 分子式: C28H35N3O4
• 平均质量: 477.5952
• 单一同位素质量: 477.26275662
• SMILES: c1(c(=O)c(cn(c1)Cc1oc(cc1)C)C(=O)NCC=C)C(=O)N(CC12CC3CC(C2)CC(C1)C3)C
• Canonical SMILES: C=CCNC(=O)c1cn(Cc2ccc(o2)C)cc(c1=O)C(=O)N(CC12CC3CC(C2)CC(C1)C3)C
• InChI: InChI=1S/C28H35N3O4/c1-4-7-29-26(33)23-15-31(14-22-6-5-18(2)35-22)16-24(25(23)32)27(34)30(3)17-28-11-19-8-20(12-28)10-21(9-19)13-28/h4-6,15-16,19-21H,1,7-14,17H2,2-3H3,(H,29,33)
• InChIKey: UNPNVVBIAKTGDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.783229
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.029848
• LogD (pH = 7.4): 3.0298493
• Log P: 3.0298493
• 摩尔折射率: 134.8946 cm^3
• 极化性: 51.30982 Å^3
• 极化表面积: 82.86 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: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -6.67
• 极化表面积: 84.55 Å^2
• 可自由旋转的化学键: 8