N-cyclopropyl-3-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}propanamide

• ChemBase编号: 218250
• 分子式: C22H27NO5
• 平均质量: 385.45348
• 单一同位素质量: 385.18892297
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NC1CC1)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CCC(=O)NC1CC1)c(=O)o2
• InChI: InChI=1S/C22H27NO5/c1-12-14(7-8-18(24)23-13-5-6-13)21(25)27-20-15-9-10-22(2,3)28-16(15)11-17(26-4)19(12)20/h11,13H,5-10H2,1-4H3,(H,23,24)
• InChIKey: DOAOSDXYPQKNFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}propanamide
• IUPAC传统名: N-cyclopropyl-3-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}propanamide

登记号

• PubChem SID: 164274160
• PubChem CID: 16408225

理论计算性质

• Acid pKa: 14.926885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7957637
• LogD (pH = 7.4): 2.7957647
• Log P: 2.7957647
• 摩尔折射率: 104.8792 cm^3
• 极化性: 40.68528 Å^3
• 极化表面积: 73.86 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