2-methoxy-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]phenol

• ChemBase编号: 685083
• 分子式: C20H19N3O4
• 平均质量: 365.38256
• 单一同位素质量: 365.1375561
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)c2cc(c(cc2)OC)O)CCC1
• Canonical SMILES: COc1ccc(cc1O)C(=O)N1CCCC1c1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H19N3O4/c1-26-17-10-9-14(12-16(17)24)20(25)23-11-5-8-15(23)19-21-18(22-27-19)13-6-3-2-4-7-13/h2-4,6-7,9-10,12,15,24H,5,8,11H2,1H3
• InChIKey: PWDIWMSQBZKUGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]phenol
• IUPAC传统名: 2-methoxy-5-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]phenol
• 别名: 2-methoxy-5-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]carbonyl}phenol

理论计算性质

JChem

• Acid pKa: 9.265304
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3642254
• LogD (pH = 7.4): 3.3584442
• Log P: 3.3642998
• 摩尔折射率: 110.627 cm^3
• 极化性: 37.917255 Å^3
• 极化表面积: 88.69 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: 6
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.97
• 极化表面积: 88.69 Å^2
• 可自由旋转的化学键: 4