N-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carboxamide

• ChemBase编号: 466979
• 分子式: C19H21N5O4
• 平均质量: 383.40114
• 单一同位素质量: 383.15935418
• SMILES: C(=O)(N1C(c2onc(c2)C)CCC1)Nc1cc(c2nnc(o2)C)ccc1OC
• Canonical SMILES: COc1ccc(cc1NC(=O)N1CCCC1c1onc(c1)C)c1nnc(o1)C
• InChI: InChI=1S/C19H21N5O4/c1-11-9-17(28-23-11)15-5-4-8-24(15)19(25)20-14-10-13(6-7-16(14)26-3)18-22-21-12(2)27-18/h6-7,9-10,15H,4-5,8H2,1-3H3,(H,20,25)
• InChIKey: VWBIQJKPZYQYEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carboxamide
• IUPAC传统名: N-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidine-1-carboxamide
• 别名: N-[2-methoxy-5-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-2-(3-methylisoxazol-5-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.665464
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9023159
• LogD (pH = 7.4): 0.9022981
• Log P: 0.90232056
• 摩尔折射率: 114.057 cm^3
• 极化性: 38.217567 Å^3
• 极化表面积: 106.52 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: 7
• 质子供体: 1
• Log P: 0.08
• LOG S: -3.37
• 极化表面积: 106.52 Å^2
• 可自由旋转的化学键: 4