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

• ChemBase编号: 521219
• 分子式: C26H31N3O5S
• 平均质量: 497.60644
• 单一同位素质量: 497.19844211
• SMILES: c1(c(=O)c(cn(c1)CCOC)C(=O)NCCc1c(OC)cccc1)C(=O)NC(c1sccc1)CC
• Canonical SMILES: COCCn1cc(C(=O)NCCc2ccccc2OC)c(=O)c(c1)C(=O)NC(c1cccs1)CC
• InChI: InChI=1S/C26H31N3O5S/c1-4-21(23-10-7-15-35-23)28-26(32)20-17-29(13-14-33-2)16-19(24(20)30)25(31)27-12-11-18-8-5-6-9-22(18)34-3/h5-10,15-17,21H,4,11-14H2,1-3H3,(H,27,31)(H,28,32)
• InChIKey: MQSZGFVVQVESBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.208451
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.0496917
• LogD (pH = 7.4): 3.0496914
• Log P: 3.0496922
• 摩尔折射率: 135.8171 cm^3
• 极化性: 51.852 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.58
• LOG S: -6.66
• 极化表面积: 98.66 Å^2
• 可自由旋转的化学键: 9