1-(2-methoxyethyl)-N3-[(2-methoxyphenyl)methyl]-4-oxo-N5-[1-(thiophen-2-yl)propyl]-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase编号: 589339
• 分子式: C25H29N3O5S
• 平均质量: 483.57986
• 单一同位素质量: 483.18279204
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NCc1c(OC)cccc1)C(=O)NC(c1sccc1)CC
• Canonical SMILES: COCCn1cc(C(=O)NCc2ccccc2OC)c(=O)c(c1)C(=O)NC(c1cccs1)CC
• InChI: InChI=1S/C25H29N3O5S/c1-4-20(22-10-7-13-34-22)27-25(31)19-16-28(11-12-32-2)15-18(23(19)29)24(30)26-14-17-8-5-6-9-21(17)33-3/h5-10,13,15-16,20H,4,11-12,14H2,1-3H3,(H,26,30)(H,27,31)
• InChIKey: OQOOXBXEWBNXHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-N3-[(2-methoxyphenyl)methyl]-4-oxo-N5-[1-(thiophen-2-yl)propyl]-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC传统名: 1-(2-methoxyethyl)-N3-[(2-methoxyphenyl)methyl]-4-oxo-N5-[1-(thiophen-2-yl)propyl]pyridine-3,5-dicarboxamide
• 别名: N-(2-methoxybenzyl)-1-(2-methoxyethyl)-4-oxo-N'-[1-(2-thienyl)propyl]-1,4-dihydro-3,5-pyridinedicarboxamide

理论计算性质

JChem

• Acid pKa: 13.097415
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.7610307
• LogD (pH = 7.4): 2.7610302
• Log P: 2.761031
• 摩尔折射率: 131.0621 cm^3
• 极化性: 50.014565 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.45
• LOG S: -6.02
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 8