N-cyclopropyl-2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide

• ChemBase编号: 213144
• 分子式: C16H17NO4
• 平均质量: 287.31048
• 单一同位素质量: 287.11575803
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)NC1CC1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)NC1CC1
• InChI: InChI=1S/C16H17NO4/c1-9-12-6-5-11(20-2)7-14(12)21-16(19)13(9)8-15(18)17-10-3-4-10/h5-7,10H,3-4,8H2,1-2H3,(H,17,18)
• InChIKey: PIJLSEFUJWPMRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(7-methoxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamide
• IUPAC传统名: N-cyclopropyl-2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetamide

登记号

• PubChem SID: 164269054
• PubChem CID: 4966675

理论计算性质

• Acid pKa: 14.5595665
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3272583
• LogD (pH = 7.4): 1.3272583
• Log P: 1.3272583
• 摩尔折射率: 76.8474 cm^3
• 极化性: 29.763613 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds