2-(3-{3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-3,4-dihydroquinazolin-2-yl}propyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 194122
• 分子式: C29H27N3O5
• 平均质量: 497.54178
• 单一同位素质量: 497.19507098
• SMILES: N1(C(=O)c2c(C1=O)cccc2)CCCc1n(c(=O)c2c(n1)cccc2)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)CCn1c(CCCN2C(=O)c3c(C2=O)cccc3)nc2c(c1=O)cccc2
• InChI: InChI=1S/C29H27N3O5/c1-36-24-14-13-19(18-25(24)37-2)15-17-31-26(30-23-11-6-5-10-22(23)29(31)35)12-7-16-32-27(33)20-8-3-4-9-21(20)28(32)34/h3-6,8-11,13-14,18H,7,12,15-17H2,1-2H3
• InChIKey: UZZMGKNGYRMSCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxo-3,4-dihydroquinazolin-2-yl}propyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-(3-{3-[2-(3,4-dimethoxyphenyl)ethyl]-4-oxoquinazolin-2-yl}propyl)isoindole-1,3-dione

登记号

• PubChem SID: 164250032
• PubChem CID: 2930529

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.8371887
• LogD (pH = 7.4): 3.8389874
• Log P: 3.8390105
• 摩尔折射率: 141.6874 cm^3
• 极化性: 52.22605 Å^3
• 极化表面积: 88.51 Å^2
• 可自由旋转的化学键: 9
• 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