1-[(2-methoxyphenyl)methyl]-N3-(3-methylbutyl)-4-oxo-N5-(oxolan-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 516715
• 分子式: C25H33N3O5
• 平均质量: 455.54662
• 单一同位素质量: 455.24202117
• SMILES: c1(c(=O)c(cn(c1)Cc1c(OC)cccc1)C(=O)NCCC(C)C)C(=O)NCC1OCCC1
• Canonical SMILES: COc1ccccc1Cn1cc(C(=O)NCCC(C)C)c(=O)c(c1)C(=O)NCC1CCCO1
• InChI: InChI=1S/C25H33N3O5/c1-17(2)10-11-26-24(30)20-15-28(14-18-7-4-5-9-22(18)32-3)16-21(23(20)29)25(31)27-13-19-8-6-12-33-19/h4-5,7,9,15-17,19H,6,8,10-14H2,1-3H3,(H,26,30)(H,27,31)
• InChIKey: USUKLOXCHDETHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methoxyphenyl)methyl]-N3-(3-methylbutyl)-4-oxo-N5-(oxolan-2-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-[(2-methoxyphenyl)methyl]-N3-(3-methylbutyl)-4-oxo-N5-(oxolan-2-ylmethyl)pyridine-3,5-dicarboxamide
• 别名: 1-(2-methoxybenzyl)-N-(3-methylbutyl)-4-oxo-N'-(tetrahydro-2-furanylmethyl)-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.714426
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.2610612
• LogD (pH = 7.4): 2.2610617
• Log P: 2.2610617
• 摩尔折射率: 126.2502 cm^3
• 极化性: 48.38932 Å^3
• 极化表面积: 96.97 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: 5
• 质子供体: 2
• Log P: 1.44
• LOG S: -6.15
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 8