N-[1-(1H-indol-3-yl)propan-2-yl]-2-{5-methoxy-4,8,8-trimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-3-yl}acetamide

• ChemBase编号: 220061
• 分子式: C29H32N2O5
• 平均质量: 488.57478
• 单一同位素质量: 488.23112213
• SMILES: c1(c2c(oc(=O)c1CC(=O)NC(Cc1c[nH]c3c1cccc3)C)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)NC(Cc1c[nH]c3c1cccc3)C)c(=O)o2
• InChI: InChI=1S/C29H32N2O5/c1-16(12-18-15-30-22-9-7-6-8-19(18)22)31-25(32)13-21-17(2)26-24(34-5)14-23-20(27(26)35-28(21)33)10-11-29(3,4)36-23/h6-9,14-16,30H,10-13H2,1-5H3,(H,31,32)
• InChIKey: BTWJWTRCFDSXNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-indol-3-yl)propan-2-yl]-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-[1-(1H-indol-3-yl)propan-2-yl]-2-{5-methoxy-4,8,8-trimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-3-yl}acetamide

登记号

• PubChem SID: 164275971
• PubChem CID: 17571917

理论计算性质

• Acid pKa: 14.635627
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.4141026
• LogD (pH = 7.4): 4.4141026
• Log P: 4.4141026
• 摩尔折射率: 137.9399 cm^3
• 极化性: 54.346443 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