2-[2-(4-methoxyphenyl)-4-oxo-1,2,3,4-tetrahydroquinazolin-3-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide

• ChemBase编号: 224749
• 分子式: C26H27N3O4
• 平均质量: 445.51028
• 单一同位素质量: 445.20015636
• SMILES: N1(C(=O)c2c(NC1c1ccc(cc1)OC)cccc2)CC(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CN1C(Nc2c(C1=O)cccc2)c1ccc(cc1)OC
• InChI: InChI=1S/C26H27N3O4/c1-32-20-11-7-18(8-12-20)15-16-27-24(30)17-29-25(19-9-13-21(33-2)14-10-19)28-23-6-4-3-5-22(23)26(29)31/h3-14,25,28H,15-17H2,1-2H3,(H,27,30)
• InChIKey: WCNYTKMTUZDOOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-methoxyphenyl)-4-oxo-1,2,3,4-tetrahydroquinazolin-3-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-[2-(4-methoxyphenyl)-4-oxo-1,2-dihydroquinazolin-3-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide

登记号

• PubChem SID: 164280659
• PubChem CID: 52994372

理论计算性质

• Acid pKa: 12.422766
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.8653512
• LogD (pH = 7.4): 3.8653471
• Log P: 3.8653512
• 摩尔折射率: 127.6023 cm^3
• 极化性: 48.20488 Å^3
• 极化表面积: 79.9 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