N-(furan-2-ylmethyl)-2-(methoxymethyl)-N,6-dimethyl-4-oxo-1-(3-phenylpropyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 695698
• 分子式: C24H28N2O4
• 平均质量: 408.49012
• 单一同位素质量: 408.20490739
• SMILES: c1(c(n(c(cc1=O)C)CCCc1ccccc1)COC)C(=O)N(Cc1occc1)C
• Canonical SMILES: COCc1c(c(=O)cc(n1CCCc1ccccc1)C)C(=O)N(Cc1ccco1)C
• InChI: InChI=1S/C24H28N2O4/c1-18-15-22(27)23(24(28)25(2)16-20-12-8-14-30-20)21(17-29-3)26(18)13-7-11-19-9-5-4-6-10-19/h4-6,8-10,12,14-15H,7,11,13,16-17H2,1-3H3
• InChIKey: NUZQWBLLCQJAKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-2-(methoxymethyl)-N,6-dimethyl-4-oxo-1-(3-phenylpropyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-2-(methoxymethyl)-N,6-dimethyl-4-oxo-1-(3-phenylpropyl)pyridine-3-carboxamide
• 别名: N-(2-furylmethyl)-2-(methoxymethyl)-N,6-dimethyl-4-oxo-1-(3-phenylpropyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1272366
• LogD (pH = 7.4): 3.1272368
• Log P: 3.1272368
• 摩尔折射率: 119.5062 cm^3
• 极化性: 44.389053 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.49
• LOG S: -4.24
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 8