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

• ChemBase编号: 746632
• 分子式: C27H33N3O4
• 平均质量: 463.56862
• 单一同位素质量: 463.24710655
• SMILES: c1(c(=O)c(cn(c1)Cc1oc(cc1)C)C(=O)NCC=C)C(=O)NCC1C2CC3CC1CC(C2)C3
• Canonical SMILES: C=CCNC(=O)c1cn(cc(c1=O)C(=O)NCC1C2CC3CC1CC(C2)C3)Cc1ccc(o1)C
• InChI: InChI=1S/C27H33N3O4/c1-3-6-28-26(32)23-14-30(13-21-5-4-16(2)34-21)15-24(25(23)31)27(33)29-12-22-19-8-17-7-18(10-19)11-20(22)9-17/h3-5,14-15,17-20,22H,1,6-13H2,2H3,(H,28,32)(H,29,33)
• InChIKey: RRIRFGQFEWLCOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.502156
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.715191
• LogD (pH = 7.4): 2.7151914
• Log P: 2.7151914
• 摩尔折射率: 130.1484 cm^3
• 极化性: 49.471664 Å^3
• 极化表面积: 91.65 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: 2
• Log P: 2.62
• LOG S: -7.56
• 极化表面积: 93.34 Å^2
• 可自由旋转的化学键: 8