N-[(2-methoxyphenyl)methyl]-2-oxo-N-(prop-2-en-1-yl)-2H-chromene-3-carboxamide

• ChemBase编号: 352037
• 分子式: C21H19NO4
• 平均质量: 349.37986
• 单一同位素质量: 349.13140809
• SMILES: c1(c(=O)oc2c(c1)cccc2)C(=O)N(Cc1c(OC)cccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1cc2ccccc2oc1=O)Cc1ccccc1OC
• InChI: InChI=1S/C21H19NO4/c1-3-12-22(14-16-9-5-6-10-18(16)25-2)20(23)17-13-15-8-4-7-11-19(15)26-21(17)24/h3-11,13H,1,12,14H2,2H3
• InChIKey: KVBQIFNJVIQLFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-2-oxo-N-(prop-2-en-1-yl)-2H-chromene-3-carboxamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-2-oxo-N-(prop-2-en-1-yl)chromene-3-carboxamide
• 别名: N-allyl-N-(2-methoxybenzyl)-2-oxo-2H-chromene-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.309064
• LogD (pH = 7.4): 3.309064
• Log P: 3.309064
• 摩尔折射率: 99.477 cm^3
• 极化性: 37.97937 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: 3.06
• LOG S: -4.36
• 极化表面积: 59.75 Å^2
• 可自由旋转的化学键: 6