N-[(2-methoxyphenyl)methyl]-4,6-dimethyl-2-oxo-N-propyl-2H-pyran-5-carboxamide

• ChemBase编号: 652018
• 分子式: C19H23NO4
• 平均质量: 329.39022
• 单一同位素质量: 329.16270822
• SMILES: c1(c(oc(=O)cc1C)C)C(=O)N(Cc1c(OC)cccc1)CCC
• Canonical SMILES: CCCN(C(=O)c1c(C)cc(=O)oc1C)Cc1ccccc1OC
• InChI: InChI=1S/C19H23NO4/c1-5-10-20(12-15-8-6-7-9-16(15)23-4)19(22)18-13(2)11-17(21)24-14(18)3/h6-9,11H,5,10,12H2,1-4H3
• InChIKey: XBGQDQVDABYVKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-4,6-dimethyl-2-oxo-N-propyl-2H-pyran-5-carboxamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-2,4-dimethyl-6-oxo-N-propylpyran-3-carboxamide
• 别名: N-(2-methoxybenzyl)-4,6-dimethyl-2-oxo-N-propyl-2H-pyran-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7130506
• LogD (pH = 7.4): 2.713052
• Log P: 2.713052
• 摩尔折射率: 94.1598 cm^3
• 极化性: 35.70486 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.12
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 6