5-(4-chloro-3,5-dimethylphenoxymethyl)-N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 396353
• 分子式: C21H24ClN3O4
• 平均质量: 417.88596
• 单一同位素质量: 417.14553394
• SMILES: N1(C(=O)CC(C1)CNC(=O)c1noc(c1)COc1cc(c(c(c1)C)Cl)C)C1CC1
• Canonical SMILES: O=C1CC(CN1C1CC1)CNC(=O)c1noc(c1)COc1cc(C)c(c(c1)C)Cl
• InChI: InChI=1S/C21H24ClN3O4/c1-12-5-16(6-13(2)20(12)22)28-11-17-8-18(24-29-17)21(27)23-9-14-7-19(26)25(10-14)15-3-4-15/h5-6,8,14-15H,3-4,7,9-11H2,1-2H3,(H,23,27)
• InChIKey: CMUBZTDXNQBIKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chloro-3,5-dimethylphenoxymethyl)-N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(4-chloro-3,5-dimethylphenoxymethyl)-N-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[(1-cyclopropyl-5-oxo-3-pyrrolidinyl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.17644
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5137074
• LogD (pH = 7.4): 2.5137012
• Log P: 2.5137076
• 摩尔折射率: 109.3496 cm^3
• 极化性: 41.231422 Å^3
• 极化表面积: 84.67 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: 1
• Log P: 2.02
• LOG S: -5.36
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 7