N-[(2-methoxyphenyl)methyl]-4-oxo-N-propyl-4H-chromene-2-carboxamide

• ChemBase编号: 438067
• 分子式: C21H21NO4
• 平均质量: 351.39574
• 单一同位素质量: 351.14705816
• SMILES: c1(cc(=O)c2c(o1)cccc2)C(=O)N(Cc1c(OC)cccc1)CCC
• Canonical SMILES: CCCN(C(=O)c1cc(=O)c2c(o1)cccc2)Cc1ccccc1OC
• InChI: InChI=1S/C21H21NO4/c1-3-12-22(14-15-8-4-6-10-18(15)25-2)21(24)20-13-17(23)16-9-5-7-11-19(16)26-20/h4-11,13H,3,12,14H2,1-2H3
• InChIKey: KSEWCEKTQANPKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-4-oxo-N-propyl-4H-chromene-2-carboxamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-4-oxo-N-propylchromene-2-carboxamide
• 别名: N-(2-methoxybenzyl)-4-oxo-N-propyl-4H-chromene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.094009
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3836486
• LogD (pH = 7.4): 3.3836486
• Log P: 3.3836489
• 摩尔折射率: 100.5574 cm^3
• 极化性: 38.132668 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: 3.15
• LOG S: -4.45
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 6