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

• ChemBase编号: 220404
• 分子式: C22H30N2O5
• 平均质量: 402.484
• 单一同位素质量: 402.21547207
• SMILES: c1(c2c(oc(=O)c1CC(=O)NCCN(C)C)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)NCCN(C)C)c(=O)o2
• InChI: InChI=1S/C22H30N2O5/c1-13-15(11-18(25)23-9-10-24(4)5)21(26)28-20-14-7-8-22(2,3)29-16(14)12-17(27-6)19(13)20/h12H,7-11H2,1-6H3,(H,23,25)
• InChIKey: FBVRUHSMOVVBTP-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164276314
• PubChem CID: 17572216

理论计算性质

• Acid pKa: 14.637171
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9838673
• LogD (pH = 7.4): 0.7646277
• Log P: 1.9042759
• 摩尔折射率: 111.0861 cm^3
• 极化性: 42.936077 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