N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-2-(propan-2-yl)-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 388971
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1c(oc2c1cc(C(=O)NCCc1nc3c(c(n1)C)CCCC3)cc2)C(C)C
• Canonical SMILES: CC(c1nc2c(o1)ccc(c2)C(=O)NCCc1nc(C)c2c(n1)CCCC2)C
• InChI: InChI=1S/C22H26N4O2/c1-13(2)22-26-18-12-15(8-9-19(18)28-22)21(27)23-11-10-20-24-14(3)16-6-4-5-7-17(16)25-20/h8-9,12-13H,4-7,10-11H2,1-3H3,(H,23,27)
• InChIKey: IDEIGFOCBUHWIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-2-(propan-2-yl)-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: 2-isopropyl-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-1,3-benzoxazole-5-carboxamide
• 别名: 2-isopropyl-N-[2-(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)ethyl]-1,3-benzoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.4966135
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8188655
• LogD (pH = 7.4): 3.8192053
• Log P: 3.8192096
• 摩尔折射率: 107.4772 cm^3
• 极化性: 41.83637 Å^3
• 极化表面积: 80.91 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: 5
• 质子供体: 1
• Log P: 3.6
• LOG S: -6.72
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 4