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

• ChemBase编号: 567728
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(nc2c(o1)cc(C(=O)NCc1nc3c(c(n1)C)CCCC3)cc2)C1CC1
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)C1CC1)NCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C21H22N4O2/c1-12-15-4-2-3-5-16(15)24-19(23-12)11-22-20(26)14-8-9-17-18(10-14)27-21(25-17)13-6-7-13/h8-10,13H,2-7,11H2,1H3,(H,22,26)
• InChIKey: AAZVMBAAIVNLAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.187735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.157855
• LogD (pH = 7.4): 3.157993
• Log P: 3.157995
• 摩尔折射率: 100.9756 cm^3
• 极化性: 39.265865 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.99
• LOG S: -5.99
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 4