N-[3-(2,6-dimethylphenoxy)propyl]-N-methyl-4-oxo-3,4-dihydroquinazoline-2-carboxamide

• ChemBase编号: 577223
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1([nH]c(=O)c2c(n1)cccc2)C(=O)N(CCCOc1c(cccc1C)C)C
• Canonical SMILES: CN(C(=O)c1nc2ccccc2c(=O)[nH]1)CCCOc1c(C)cccc1C
• InChI: InChI=1S/C21H23N3O3/c1-14-8-6-9-15(2)18(14)27-13-7-12-24(3)21(26)19-22-17-11-5-4-10-16(17)20(25)23-19/h4-6,8-11H,7,12-13H2,1-3H3,(H,22,23,25)
• InChIKey: XACONDWZZOCJOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2,6-dimethylphenoxy)propyl]-N-methyl-4-oxo-3,4-dihydroquinazoline-2-carboxamide
• IUPAC传统名: N-[3-(2,6-dimethylphenoxy)propyl]-N-methyl-4-oxo-3H-quinazoline-2-carboxamide
• 别名: N-[3-(2,6-dimethylphenoxy)propyl]-N-methyl-4-oxo-3,4-dihydroquinazoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.7693353
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1022284
• LogD (pH = 7.4): 2.970458
• Log P: 3.1042962
• 摩尔折射率: 106.3004 cm^3
• 极化性: 39.20075 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.71
• LOG S: -4.18
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 6