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

• ChemBase编号: 559946
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c1(nc(no1)CC)c1c(NC(=O)N2C(c3onc(c3)C)CCC2)cccc1
• Canonical SMILES: CCc1noc(n1)c1ccccc1NC(=O)N1CCCC1c1onc(c1)C
• InChI: InChI=1S/C19H21N5O3/c1-3-17-21-18(27-23-17)13-7-4-5-8-14(13)20-19(25)24-10-6-9-15(24)16-11-12(2)22-26-16/h4-5,7-8,11,15H,3,6,9-10H2,1-2H3,(H,20,25)
• InChIKey: DXBHMWPUCGNNTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 37.510056 Å^3
• 极化表面积: 97.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.949583
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2379262
• LogD (pH = 7.4): 3.237919
• Log P: 3.237931
• 摩尔折射率: 112.0949 cm^3

Provided by Chembridge

• 极化表面积: 97.29 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.12