N-[2-(dimethylamino)ethyl]-2-({3,4,8,8-tetramethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

• ChemBase编号: 219589
• 分子式: C22H30N2O5
• 平均质量: 402.484
• 单一同位素质量: 402.21547207
• SMILES: c12c(oc(=O)c(c1C)C)c1c(cc2OCC(=O)NCCN(C)C)OC(CC1)(C)C
• Canonical SMILES: CN(CCNC(=O)COc1cc2OC(C)(C)CCc2c2c1c(C)c(c(=O)o2)C)C
• InChI: InChI=1S/C22H30N2O5/c1-13-14(2)21(26)28-20-15-7-8-22(3,4)29-16(15)11-17(19(13)20)27-12-18(25)23-9-10-24(5)6/h11H,7-10,12H2,1-6H3,(H,23,25)
• InChIKey: OAMCSHQCWDKVNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-2-({3,4,8,8-tetramethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-2-({3,4,8,8-tetramethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)acetamide

登记号

• PubChem SID: 164275499
• PubChem CID: 16409486

理论计算性质

• Acid pKa: 14.88766
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.63017106
• LogD (pH = 7.4): 1.1183317
• Log P: 2.2579324
• 摩尔折射率: 110.9043 cm^3
• 极化性: 42.935658 Å^3
• 极化表面积: 77.1 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