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

• ChemBase编号: 833129
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1c2c(oc1CCCC)ccc(C(=O)NCc1nc3c(c(n1)C)CCCC3)c2
• Canonical SMILES: CCCCc1nc2c(o1)ccc(c2)C(=O)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C22H26N4O2/c1-3-4-9-21-26-18-12-15(10-11-19(18)28-21)22(27)23-13-20-24-14(2)16-7-5-6-8-17(16)25-20/h10-12H,3-9,13H2,1-2H3,(H,23,27)
• InChIKey: OEOMGMZODHTKSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.228532
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9321082
• LogD (pH = 7.4): 3.9322443
• Log P: 3.9322462
• 摩尔折射率: 107.4053 cm^3
• 极化性: 41.835487 Å^3
• 极化表面积: 80.91 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: 5
• 质子供体: 1
• Log P: 4.13
• LOG S: -6.43
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 4