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

• ChemBase编号: 212777
• 分子式: C18H21NO4
• 平均质量: 315.36364
• 单一同位素质量: 315.14705816
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)NC1CC1
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)NC1CC1
• InChI: InChI=1S/C18H21NO4/c1-10-13-6-8-15(22-3)11(2)17(13)23-18(21)14(10)7-9-16(20)19-12-4-5-12/h6,8,12H,4-5,7,9H2,1-3H3,(H,19,20)
• InChIKey: SLIVCJIYDODSCI-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268687
• PubChem CID: 4965868

理论计算性质

• Acid pKa: 15.12938
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2852476
• LogD (pH = 7.4): 2.2852483
• Log P: 2.2852483
• 摩尔折射率: 86.4896 cm^3
• 极化性: 33.363235 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