5-cyclopropyl-N-[2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,2-oxazole-4-carboxamide

• ChemBase编号: 827879
• 分子式: C22H19N3O3
• 平均质量: 373.40456
• 单一同位素质量: 373.14264148
• SMILES: c1(c(C2CC2)onc1)C(=O)Nc1c(cc(c2nc3c(o2)ccc(c3)C)cc1)C
• Canonical SMILES: Cc1ccc2c(c1)nc(o2)c1ccc(c(c1)C)NC(=O)c1cnoc1C1CC1
• InChI: InChI=1S/C22H19N3O3/c1-12-3-8-19-18(9-12)25-22(27-19)15-6-7-17(13(2)10-15)24-21(26)16-11-23-28-20(16)14-4-5-14/h3,6-11,14H,4-5H2,1-2H3,(H,24,26)
• InChIKey: DCVGJSYPZZUIQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclopropyl-N-[2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,2-oxazole-4-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-[2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1,2-oxazole-4-carboxamide
• 别名: 5-cyclopropyl-N-[2-methyl-4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]isoxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.006355
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4512324
• LogD (pH = 7.4): 4.451137
• Log P: 4.451239
• 摩尔折射率: 117.2257 cm^3
• 极化性: 40.942093 Å^3
• 极化表面积: 81.16 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: 3.25
• LOG S: -4.7
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 4