N-[(2-methoxyphenyl)methyl]-3-methyl-4-oxo-3,4-dihydroquinazoline-2-carboxamide

• ChemBase编号: 221333
• 分子式: C18H17N3O3
• 平均质量: 323.34588
• 单一同位素质量: 323.12699142
• SMILES: n1(c(nc2c(c1=O)cccc2)C(=O)NCc1c(OC)cccc1)C
• Canonical SMILES: COc1ccccc1CNC(=O)c1nc2ccccc2c(=O)n1C
• InChI: InChI=1S/C18H17N3O3/c1-21-16(20-14-9-5-4-8-13(14)18(21)23)17(22)19-11-12-7-3-6-10-15(12)24-2/h3-10H,11H2,1-2H3,(H,19,22)
• InChIKey: KJBWXFVKZMAYPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methoxyphenyl)methyl]-3-methyl-4-oxo-3,4-dihydroquinazoline-2-carboxamide
• IUPAC传统名: N-[(2-methoxyphenyl)methyl]-3-methyl-4-oxoquinazoline-2-carboxamide

登记号

• PubChem SID: 164277243
• PubChem CID: 29147099

理论计算性质

• Acid pKa: 13.171727
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9402449
• LogD (pH = 7.4): 1.9402454
• Log P: 1.940246
• 摩尔折射率: 91.8762 cm^3
• 极化性: 33.830948 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 4
• 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