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

• ChemBase编号: 838448
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: n1c(oc2c1cc(C(=O)N(Cc1cc(no1)c1ccccc1)C)cc2)C(C)C
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nc(o2)C(C)C)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C22H21N3O3/c1-14(2)21-23-19-11-16(9-10-20(19)27-21)22(26)25(3)13-17-12-18(24-28-17)15-7-5-4-6-8-15/h4-12,14H,13H2,1-3H3
• InChIKey: KHCLNZSVJLEFIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-phenyl-1,2-oxazol-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-oxazol-5-yl)methyl]-1,3-benzoxazole-5-carboxamide
• 别名: 2-isopropyl-N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]-1,3-benzoxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0265384
• LogD (pH = 7.4): 4.02654
• Log P: 4.02654
• 摩尔折射率: 105.9333 cm^3
• 极化性: 42.322872 Å^3
• 极化表面积: 72.37 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: 0
• Log P: 3.64
• LOG S: -5.45
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 4