N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-3-(prop-2-en-1-yloxy)benzamide

• ChemBase编号: 773302
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(nc2c(C(NC(=O)c3cc(OCC=C)ccc3)CCC2)cn1)N(C)C
• Canonical SMILES: C=CCOc1cccc(c1)C(=O)NC1CCCc2c1cnc(n2)N(C)C
• InChI: InChI=1S/C20H24N4O2/c1-4-11-26-15-8-5-7-14(12-15)19(25)22-17-9-6-10-18-16(17)13-21-20(23-18)24(2)3/h4-5,7-8,12-13,17H,1,6,9-11H2,2-3H3,(H,22,25)
• InChIKey: HVXIKBMCJVPGJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-3-(prop-2-en-1-yloxy)benzamide
• IUPAC传统名: N-[2-(dimethylamino)-5,6,7,8-tetrahydroquinazolin-5-yl]-3-(prop-2-en-1-yloxy)benzamide
• 别名: 3-(allyloxy)-N-[2-(dimethylamino)-5,6,7,8-tetrahydro-5-quinazolinyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.620998
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0644715
• LogD (pH = 7.4): 3.071551
• Log P: 3.0716422
• 摩尔折射率: 103.0685 cm^3
• 极化性: 38.302055 Å^3
• 极化表面积: 67.35 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: 3.23
• LOG S: -5.41
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5