3-(3,4-dimethoxyphenyl)-N-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)ethyl]propanamide

• ChemBase编号: 224529
• 分子式: C21H23N3O4
• 平均质量: 381.42502
• 单一同位素质量: 381.16885623
• SMILES: c1(=O)n(cnc2c1cccc2)CCNC(=O)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCC(=O)NCCn2cnc3c(c2=O)cccc3)ccc1OC
• InChI: InChI=1S/C21H23N3O4/c1-27-18-9-7-15(13-19(18)28-2)8-10-20(25)22-11-12-24-14-23-17-6-4-3-5-16(17)21(24)26/h3-7,9,13-14H,8,10-12H2,1-2H3,(H,22,25)
• InChIKey: CSVNYRSHKVYRPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxyphenyl)-N-[2-(4-oxo-3,4-dihydroquinazolin-3-yl)ethyl]propanamide
• IUPAC传统名: 3-(3,4-dimethoxyphenyl)-N-[2-(4-oxoquinazolin-3-yl)ethyl]propanamide

登记号

• PubChem SID: 164280439
• PubChem CID: 52905040

理论计算性质

• Acid pKa: 15.114419
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9316801
• LogD (pH = 7.4): 1.9338193
• Log P: 1.9338466
• 摩尔折射率: 107.439 cm^3
• 极化性: 40.04218 Å^3
• 极化表面积: 80.23 Å^2
• 可自由旋转的化学键: 8
• 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