N-benzyl-N-(3-methylbutan-2-yl)-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 698331
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(C(=O)N(C(C(C)C)C)Cc2ccccc2)noc(c1)CN1CCOCC1
• Canonical SMILES: CC(C(N(C(=O)c1noc(c1)CN1CCOCC1)Cc1ccccc1)C)C
• InChI: InChI=1S/C21H29N3O3/c1-16(2)17(3)24(14-18-7-5-4-6-8-18)21(25)20-13-19(27-22-20)15-23-9-11-26-12-10-23/h4-8,13,16-17H,9-12,14-15H2,1-3H3
• InChIKey: WNMUNMUIWLQDDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-(3-methylbutan-2-yl)-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-benzyl-N-(3-methylbutan-2-yl)-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• 别名: N-benzyl-N-(1,2-dimethylpropyl)-5-(morpholin-4-ylmethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8793304
• LogD (pH = 7.4): 3.0472605
• Log P: 3.0498827
• 摩尔折射率: 106.2701 cm^3
• 极化性: 40.492 Å^3
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.79
• LOG S: -2.58
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 7