3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]benzamide

• ChemBase编号: 709923
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: n1c2c(c(nc1CNC(=O)c1cc(C#CC(O)(C)C)ccc1)C)CCCC2
• Canonical SMILES: O=C(c1cccc(c1)C#CC(O)(C)C)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C22H25N3O2/c1-15-18-9-4-5-10-19(18)25-20(24-15)14-23-21(26)17-8-6-7-16(13-17)11-12-22(2,3)27/h6-8,13,27H,4-5,9-10,14H2,1-3H3,(H,23,26)
• InChIKey: DLKHPVFNEORODX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]benzamide
• 别名: 3-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.64234
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9479618
• LogD (pH = 7.4): 2.9480958
• Log P: 2.948098
• 摩尔折射率: 103.9754 cm^3
• 极化性: 39.768013 Å^3
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.53
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 5