N-[2-methoxy-5-(2-oxo-2H-chromen-3-yl)phenyl]-3-methylbutanamide

• ChemBase编号: 220695
• 分子式: C21H21NO4
• 平均质量: 351.39574
• 单一同位素质量: 351.14705816
• SMILES: c1(c(=O)oc2c(c1)cccc2)c1cc(NC(=O)CC(C)C)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)CC(C)C)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C21H21NO4/c1-13(2)10-20(23)22-17-12-14(8-9-19(17)25-3)16-11-15-6-4-5-7-18(15)26-21(16)24/h4-9,11-13H,10H2,1-3H3,(H,22,23)
• InChIKey: BLADMDLWMKWBGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-5-(2-oxo-2H-chromen-3-yl)phenyl]-3-methylbutanamide
• IUPAC传统名: N-[2-methoxy-5-(2-oxochromen-3-yl)phenyl]-3-methylbutanamide

登记号

• PubChem SID: 164276605
• PubChem CID: 5222027

理论计算性质

• Acid pKa: 12.375298
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9636102
• LogD (pH = 7.4): 3.9636056
• Log P: 3.9636102
• 摩尔折射率: 101.1034 cm^3
• 极化性: 38.276283 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