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

• ChemBase编号: 196074
• 分子式: C27H26N2O4
• 平均质量: 442.50634
• 单一同位素质量: 442.18925732
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H26N2O4/c1-15-17(3)32-24-13-25-22(12-21(15)24)16(2)19(27(31)33-25)8-9-26(30)28-11-10-18-14-29-23-7-5-4-6-20(18)23/h4-7,12-14,29H,8-11H2,1-3H3,(H,28,30)
• InChIKey: XGWYGGGPJICHJH-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251984
• PubChem CID: 1800016

理论计算性质

• Acid pKa: 15.298445
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.4479356
• LogD (pH = 7.4): 4.447936
• Log P: 4.447936
• 摩尔折射率: 127.2601 cm^3
• 极化性: 50.675907 Å^3
• 极化表面积: 84.33 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: Rare Derivatives of Natural Compounds