N-[2-(1H-indol-3-yl)ethyl]-2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase编号: 213318
• 分子式: C26H24N2O4
• 平均质量: 428.47976
• 单一同位素质量: 428.17360726
• SMILES: c12c(c(c(c(=O)o1)CC(=O)NCCc1c[nH]c3c1cccc3)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H24N2O4/c1-14-13-31-24-16(3)25-20(10-19(14)24)15(2)21(26(30)32-25)11-23(29)27-9-8-17-12-28-22-7-5-4-6-18(17)22/h4-7,10,12-13,28H,8-9,11H2,1-3H3,(H,27,29)
• InChIKey: BBJQATFNYONAKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-2-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-2-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

登记号

• PubChem SID: 164269228
• PubChem CID: 4967040

理论计算性质

• Acid pKa: 14.7774315
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.3172274
• LogD (pH = 7.4): 4.3172274
• Log P: 4.3172274
• 摩尔折射率: 122.5506 cm^3
• 极化性: 48.83341 Å^3
• 极化表面积: 84.33 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