N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-2-(3-hydroxyphenyl)acetamide

• ChemBase编号: 653044
• 分子式: C18H22N4O2
• 平均质量: 326.39288
• 单一同位素质量: 326.17427596
• SMILES: c1(nc2c(C(NC(=O)Cc3cc(O)ccc3)CCC2)cn1)N(C)C
• Canonical SMILES: O=C(NC1CCCc2c1cnc(n2)N(C)C)Cc1cccc(c1)O
• InChI: InChI=1S/C18H22N4O2/c1-22(2)18-19-11-14-15(7-4-8-16(14)21-18)20-17(24)10-12-5-3-6-13(23)9-12/h3,5-6,9,11,15,23H,4,7-8,10H2,1-2H3,(H,20,24)
• InChIKey: HNILVLGQYLCZDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-2-(3-hydroxyphenyl)acetamide
• IUPAC传统名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-2-(3-hydroxyphenyl)acetamide
• 别名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-2-(3-hydroxyphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 9.438083
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1674418
• LogD (pH = 7.4): 2.1706357
• Log P: 2.1746638
• 摩尔折射率: 93.4749 cm^3
• 极化性: 35.009056 Å^3
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.29
• LOG S: -2.96
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 4