8-methoxy-3-[2-(4-methoxyphenyl)ethyl]-5-methyl-3H,4H,5H-pyrimido[5,4-b]indol-4-one

• ChemBase编号: 208195
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c12c(c3c(n1C)ccc(c3)OC)ncn(c2=O)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCn1cnc2c(c1=O)n(C)c1c2cc(cc1)OC
• InChI: InChI=1S/C21H21N3O3/c1-23-18-9-8-16(27-3)12-17(18)19-20(23)21(25)24(13-22-19)11-10-14-4-6-15(26-2)7-5-14/h4-9,12-13H,10-11H2,1-3H3
• InChIKey: OLWBWZCJCQGICK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-3-[2-(4-methoxyphenyl)ethyl]-5-methyl-3H,4H,5H-pyrimido[5,4-b]indol-4-one
• IUPAC传统名: 8-methoxy-3-[2-(4-methoxyphenyl)ethyl]-5-methylpyrimido[5,4-b]indol-4-one

登记号

• PubChem SID: 164264105
• PubChem CID: 1783000

理论计算性质

• 极化表面积: 56.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.88817
• LogD (pH = 7.4): 2.8886428
• Log P: 2.8886487
• 摩尔折射率: 105.9508 cm^3
• 极化性: 40.267643 Å^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds