2-[(3-{2-[5-(propan-2-yl)-1,2-oxazol-3-yl]pyrrolidine-1-carbonyl}phenyl)amino]acetic acid

• ChemBase编号: 375468
• 分子式: C19H23N3O4
• 平均质量: 357.40362
• 单一同位素质量: 357.16885623
• SMILES: N1(C(=O)c2cc(NCC(=O)O)ccc2)C(c2noc(c2)C(C)C)CCC1
• Canonical SMILES: OC(=O)CNc1cccc(c1)C(=O)N1CCCC1c1noc(c1)C(C)C
• InChI: InChI=1S/C19H23N3O4/c1-12(2)17-10-15(21-26-17)16-7-4-8-22(16)19(25)13-5-3-6-14(9-13)20-11-18(23)24/h3,5-6,9-10,12,16,20H,4,7-8,11H2,1-2H3,(H,23,24)
• InChIKey: SRYHDNFMLVQAJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.2161481
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.13307986
• LogD (pH = 7.4): -1.2498094
• Log P: 1.28538
• 摩尔折射率: 98.1722 cm^3
• 极化性: 36.21005 Å^3
• 极化表面积: 95.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.11
• LOG S: -3.61
• 极化表面积: 95.67 Å^2
• 可自由旋转的化学键: 6