N-cyclopropyl-2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamide

• ChemBase编号: 213060
• 分子式: C17H19NO4
• 平均质量: 301.33706
• 单一同位素质量: 301.13140809
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CC(=O)NC1CC1
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)NC1CC1
• InChI: InChI=1S/C17H19NO4/c1-9-12-6-7-14(21-3)10(2)16(12)22-17(20)13(9)8-15(19)18-11-4-5-11/h6-7,11H,4-5,8H2,1-3H3,(H,18,19)
• InChIKey: NSYLHVTYBDKJRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)acetamide
• IUPAC传统名: N-cyclopropyl-2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)acetamide

登记号

• PubChem SID: 164268970
• PubChem CID: 4966485

理论计算性质

• Acid pKa: 14.620039
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8406796
• LogD (pH = 7.4): 1.8406796
• Log P: 1.8406798
• 摩尔折射率: 81.8886 cm^3
• 极化性: 31.52631 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