N-cyclopropyl-2-{[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}acetamide

• ChemBase编号: 212509
• 分子式: C22H21NO5
• 平均质量: 379.40584
• 单一同位素质量: 379.14197278
• SMILES: c12c(c(cc(=O)o1)c1ccc(cc1)OC)ccc(c2C)OCC(=O)NC1CC1
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OCC(=O)NC1CC1
• InChI: InChI=1S/C22H21NO5/c1-13-19(27-12-20(24)23-15-5-6-15)10-9-17-18(11-21(25)28-22(13)17)14-3-7-16(26-2)8-4-14/h3-4,7-11,15H,5-6,12H2,1-2H3,(H,23,24)
• InChIKey: CMZXOAVMDGMBKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-{[4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl]oxy}acetamide
• IUPAC传统名: N-cyclopropyl-2-{[4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl]oxy}acetamide

登记号

• PubChem SID: 164268419
• PubChem CID: 4965072

理论计算性质

• Acid pKa: 14.442355
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7749183
• LogD (pH = 7.4): 2.7749183
• Log P: 2.7749183
• 摩尔折射率: 113.0836 cm^3
• 极化性: 39.93898 Å^3
• 极化表面积: 73.86 Å^2
• 可自由旋转的化学键: 6
• 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