3-(3-hydroxy-3-methylbutyl)-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]benzamide

• ChemBase编号: 782207
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: n1c(nc(c2c1CCCC2)C)CCNC(=O)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C23H31N3O2/c1-16-19-9-4-5-10-20(19)26-21(25-16)12-14-24-22(27)18-8-6-7-17(15-18)11-13-23(2,3)28/h6-8,15,28H,4-5,9-14H2,1-3H3,(H,24,27)
• InChIKey: WWCLQFWODCEWLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-3-methylbutyl)-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]benzamide
• IUPAC传统名: 3-(3-hydroxy-3-methylbutyl)-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]benzamide
• 别名: 3-(3-hydroxy-3-methylbutyl)-N-[2-(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.884946
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4418242
• LogD (pH = 7.4): 3.4421616
• Log P: 3.4421659
• 摩尔折射率: 112.3989 cm^3
• 极化性: 42.640484 Å^3
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.4
• LOG S: -4.88
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 7