N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2-(propan-2-yl)-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 607586
• 分子式: C21H20N4O3
• 平均质量: 376.4085
• 单一同位素质量: 376.15354052
• SMILES: n1c(noc1CN(C(=O)c1cc2nc(oc2cc1)C(C)C)C)c1ccccc1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nc(o2)C(C)C)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H20N4O3/c1-13(2)20-22-16-11-15(9-10-17(16)27-20)21(26)25(3)12-18-23-19(24-28-18)14-7-5-4-6-8-14/h4-11,13H,12H2,1-3H3
• InChIKey: QXKPGYJSZYAQSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2-(propan-2-yl)-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: 2-isopropyl-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzoxazole-5-carboxamide
• 别名: 2-isopropyl-N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzoxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.166234
• LogD (pH = 7.4): 4.1662354
• Log P: 4.1662354
• 摩尔折射率: 115.2038 cm^3
• 极化性: 40.76566 Å^3
• 极化表面积: 85.26 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: 6
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.67
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 4