1-[2-(1H-indol-3-yl)ethyl]-3-{4-methoxy-8-oxatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}urea

• ChemBase编号: 195417
• 分子式: C24H21N3O3
• 平均质量: 399.44184
• 单一同位素质量: 399.15829155
• SMILES: c12c(c3c(o1)cccc3)cc(c(c2)NC(=O)NCCc1c[nH]c2c1cccc2)OC
• Canonical SMILES: COc1cc2c(cc1NC(=O)NCCc1c[nH]c3c1cccc3)oc1c2cccc1
• InChI: InChI=1S/C24H21N3O3/c1-29-23-12-18-17-7-3-5-9-21(17)30-22(18)13-20(23)27-24(28)25-11-10-15-14-26-19-8-4-2-6-16(15)19/h2-9,12-14,26H,10-11H2,1H3,(H2,25,27,28)
• InChIKey: HRMXCUWZBGGCSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1H-indol-3-yl)ethyl]-3-{4-methoxy-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}urea
• IUPAC传统名: 1-[2-(1H-indol-3-yl)ethyl]-3-{4-methoxy-8-oxatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-5-yl}urea

登记号

• PubChem SID: 164251327
• PubChem CID: 4256084

理论计算性质

• Acid pKa: 11.563335
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 4.2333126
• LogD (pH = 7.4): 4.233285
• Log P: 4.233313
• 摩尔折射率: 116.5805 cm^3
• 极化性: 47.475296 Å^3
• 极化表面积: 79.29 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