1-benzyl-N3-cyclopropyl-N5-[2-(1H-indol-3-yl)ethyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 655443
• 分子式: C27H26N4O3
• 平均质量: 454.52034
• 单一同位素质量: 454.20049071
• SMILES: c1(c(=O)c(cn(c1)Cc1ccccc1)C(=O)NCCc1c[nH]c2c1cccc2)C(=O)NC1CC1
• Canonical SMILES: O=C(c1cn(Cc2ccccc2)cc(c1=O)C(=O)NC1CC1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H26N4O3/c32-25-22(26(33)28-13-12-19-14-29-24-9-5-4-8-21(19)24)16-31(15-18-6-2-1-3-7-18)17-23(25)27(34)30-20-10-11-20/h1-9,14,16-17,20,29H,10-13,15H2,(H,28,33)(H,30,34)
• InChIKey: HKDLIXGIJIDCKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N3-cyclopropyl-N5-[2-(1H-indol-3-yl)ethyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-benzyl-N3-cyclopropyl-N5-[2-(1H-indol-3-yl)ethyl]-4-oxopyridine-3,5-dicarboxamide
• 别名: 1-benzyl-N-cyclopropyl-N'-[2-(1H-indol-3-yl)ethyl]-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.933918
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.9666862
• LogD (pH = 7.4): 2.9666867
• Log P: 2.9666867
• 摩尔折射率: 130.7754 cm^3
• 极化性: 50.75077 Å^3
• 极化表面积: 94.3 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: 3
• 质子供体: 3
• Log P: 1.33
• LOG S: -8.08
• 极化表面积: 95.99 Å^2
• 可自由旋转的化学键: 8