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

• ChemBase编号: 224537
• 分子式: C22H25N3O4
• 平均质量: 395.4516
• 单一同位素质量: 395.1845063
• SMILES: n1(c(=O)c2c(nc1C)cccc2)CCNC(=O)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCC(=O)NCCn2c(C)nc3c(c2=O)cccc3)ccc1OC
• InChI: InChI=1S/C22H25N3O4/c1-15-24-18-7-5-4-6-17(18)22(27)25(15)13-12-23-21(26)11-9-16-8-10-19(28-2)20(14-16)29-3/h4-8,10,14H,9,11-13H2,1-3H3,(H,23,26)
• InChIKey: FSTZMYUQMHVWCX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164280447
• PubChem CID: 52905062

理论计算性质

• Acid pKa: 15.169296
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9792657
• LogD (pH = 7.4): 1.9825039
• Log P: 1.9825453
• 摩尔折射率: 111.9295 cm^3
• 极化性: 41.879402 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