N-[2-(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: 214255
• 分子式: C27H28N2O4
• 平均质量: 444.52222
• 单一同位素质量: 444.20490739
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)NCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C27H28N2O4/c1-16-20-12-17-8-10-27(2,3)33-23(17)14-24(20)32-26(31)21(16)13-25(30)28-11-9-18-15-29-22-7-5-4-6-19(18)22/h4-7,12,14-15,29H,8-11,13H2,1-3H3,(H,28,30)
• InChIKey: FMWFKCUUGSNZGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(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-(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: 164270165
• PubChem CID: 4869728

理论计算性质

• Acid pKa: 14.764865
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.155199
• LogD (pH = 7.4): 4.155199
• Log P: 4.155199
• 摩尔折射率: 127.0579 cm^3
• 极化性: 49.98968 Å^3
• 极化表面积: 80.42 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