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

• ChemBase编号: 707850
• 分子式: C20H17N3O4
• 平均质量: 363.36668
• 单一同位素质量: 363.12190604
• SMILES: c1(=O)n(c2c(o1)ccc(C(=O)N(Cc1noc(c1)c1ccccc1)C)c2)C
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)n(C)c(=O)o2)Cc1noc(c1)c1ccccc1
• InChI: InChI=1S/C20H17N3O4/c1-22(12-15-11-18(27-21-15)13-6-4-3-5-7-13)19(24)14-8-9-17-16(10-14)23(2)20(25)26-17/h3-11H,12H2,1-2H3
• InChIKey: AHNXEZOIOQFLPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3-dimethyl-2-oxo-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-2,3-dihydro-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: N,3-dimethyl-2-oxo-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]-1,3-benzoxazole-5-carboxamide
• 别名: N,3-dimethyl-2-oxo-N-[(5-phenylisoxazol-3-yl)methyl]-2,3-dihydro-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): 2.2314014
• LogD (pH = 7.4): 2.231402
• Log P: 2.231402
• 摩尔折射率: 98.798 cm^3
• 极化性: 38.19427 Å^3
• 极化表面积: 75.88 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: 0
• Log P: 1.81
• LOG S: -3.4
• 极化表面积: 81.48 Å^2
• 可自由旋转的化学键: 4