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

• ChemBase编号: 212147
• 分子式: C17H19NO4
• 平均质量: 301.33706
• 单一同位素质量: 301.13140809
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)NC1CC1
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)NC1CC1
• InChI: InChI=1S/C17H19NO4/c1-10-13-6-5-12(21-2)9-15(13)22-17(20)14(10)7-8-16(19)18-11-3-4-11/h5-6,9,11H,3-4,7-8H2,1-2H3,(H,18,19)
• InChIKey: WAXVGUHXLGWVHX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268057
• PubChem CID: 4964273

理论计算性质

• Acid pKa: 15.012256
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7718263
• LogD (pH = 7.4): 1.771827
• Log P: 1.771827
• 摩尔折射率: 81.4484 cm^3
• 极化性: 31.59978 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 5
• 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