N-(4-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidine-1-carbonyl}phenyl)cyclobutanecarboxamide

• ChemBase编号: 391658
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: N1(C(=O)c2ccc(NC(=O)C3CCC3)cc2)C(c2noc(c2)C(C)C)CCC1
• Canonical SMILES: O=C(C1CCC1)Nc1ccc(cc1)C(=O)N1CCCC1c1noc(c1)C(C)C
• InChI: InChI=1S/C22H27N3O3/c1-14(2)20-13-18(24-28-20)19-7-4-12-25(19)22(27)16-8-10-17(11-9-16)23-21(26)15-5-3-6-15/h8-11,13-15,19H,3-7,12H2,1-2H3,(H,23,26)
• InChIKey: LMEOQCGGTKPIMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidine-1-carbonyl}phenyl)cyclobutanecarboxamide
• IUPAC传统名: N-{4-[2-(5-isopropyl-1,2-oxazol-3-yl)pyrrolidine-1-carbonyl]phenyl}cyclobutanecarboxamide
• 别名: N-(4-{[2-(5-isopropylisoxazol-3-yl)pyrrolidin-1-yl]carbonyl}phenyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.453774
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6086133
• LogD (pH = 7.4): 3.6086137
• Log P: 3.6086142
• 摩尔折射率: 108.757 cm^3
• 极化性: 40.506367 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.54
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 5