N3-[2-(cyclohex-1-en-1-yl)ethyl]-N5-(cyclopropylmethyl)-1-[(2-methoxyphenyl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 406754
• 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)Cc1c(OC)cccc1)C(=O)NCCC1=CCCCC1)C(=O)NCC1CC1
• Canonical SMILES: COc1ccccc1Cn1cc(C(=O)NCCC2=CCCCC2)c(=O)c(c1)C(=O)NCC1CC1
• InChI: InChI=1S/C27H33N3O4/c1-34-24-10-6-5-9-21(24)16-30-17-22(26(32)28-14-13-19-7-3-2-4-8-19)25(31)23(18-30)27(33)29-15-20-11-12-20/h5-7,9-10,17-18,20H,2-4,8,11-16H2,1H3,(H,28,32)(H,29,33)
• InChIKey: XUAHSBKHJADNJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[2-(cyclohex-1-en-1-yl)ethyl]-N5-(cyclopropylmethyl)-1-[(2-methoxyphenyl)methyl]-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: N3-[2-(cyclohex-1-en-1-yl)ethyl]-N5-(cyclopropylmethyl)-1-[(2-methoxyphenyl)methyl]-4-oxopyridine-3,5-dicarboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-N'-(cyclopropylmethyl)-1-(2-methoxybenzyl)-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.859976
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.08745
• LogD (pH = 7.4): 3.0874505
• Log P: 3.0874505
• 摩尔折射率: 132.7883 cm^3
• 极化性: 50.392944 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.48
• LOG S: -7.6
• 极化表面积: 89.43 Å^2
• 可自由旋转的化学键: 9