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

• ChemBase编号: 475215
• 分子式: C26H27N3O4
• 平均质量: 445.51028
• 单一同位素质量: 445.20015636
• SMILES: c1(c(=O)c(cn(c1)Cc1oc(cc1)C)C(=O)NCC=C)C(=O)NC1c2c(CCC1)cccc2
• Canonical SMILES: C=CCNC(=O)c1cn(Cc2ccc(o2)C)cc(c1=O)C(=O)NC1CCCc2c1cccc2
• InChI: InChI=1S/C26H27N3O4/c1-3-13-27-25(31)21-15-29(14-19-12-11-17(2)33-19)16-22(24(21)30)26(32)28-23-10-6-8-18-7-4-5-9-20(18)23/h3-5,7,9,11-12,15-16,23H,1,6,8,10,13-14H2,2H3,(H,27,31)(H,28,32)
• InChIKey: BOQORUKCMSUXKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.622158
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0935493
• LogD (pH = 7.4): 3.0935493
• Log P: 3.0935495
• 摩尔折射率: 126.6078 cm^3
• 极化性: 47.54321 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: 2.28
• LOG S: -7.37
• 极化表面积: 93.34 Å^2
• 可自由旋转的化学键: 7