N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide

• ChemBase编号: 216312
• 分子式: C28H30N2O5
• 平均质量: 474.5482
• 单一同位素质量: 474.21547207
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)NCCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCNC(=O)Cc1c(=O)oc3c(c1C)cc1c(c3)OC(CC1)(C)C)c[nH]2
• InChI: InChI=1S/C28H30N2O5/c1-16-20-11-17-7-9-28(2,3)35-24(17)14-25(20)34-27(32)21(16)13-26(31)29-10-8-18-15-30-23-6-5-19(33-4)12-22(18)23/h5-6,11-12,14-15,30H,7-10,13H2,1-4H3,(H,29,31)
• InChIKey: OEPBXENXUYBFBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide
• IUPAC传统名: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamide

登记号

• PubChem SID: 164272222
• PubChem CID: 16406701

理论计算性质

• Acid pKa: 14.739528
• 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: 52.50007 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