N-[2-(1H-indol-3-yl)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: 220255
• 分子式: C28H30N2O5
• 平均质量: 474.5482
• 单一同位素质量: 474.21547207
• SMILES: c1(c2c(oc(=O)c1CC(=O)NCCc1c[nH]c3c1cccc3)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)NCCc1c[nH]c3c1cccc3)c(=O)o2
• InChI: InChI=1S/C28H30N2O5/c1-16-20(13-24(31)29-12-10-17-15-30-21-8-6-5-7-18(17)21)27(32)34-26-19-9-11-28(2,3)35-22(19)14-23(33-4)25(16)26/h5-8,14-15,30H,9-13H2,1-4H3,(H,29,31)
• InChIKey: BNHMFYRTZBRWRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)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-(1H-indol-3-yl)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: 164276165
• PubChem CID: 17572078

理论计算性质

• Acid pKa: 14.674041
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9975276
• LogD (pH = 7.4): 3.9975276
• Log P: 3.9975276
• 摩尔折射率: 133.5211 cm^3
• 极化性: 52.503914 Å^3
• 极化表面积: 89.65 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