2-[(3-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carbonyl}phenyl)amino]acetic acid

• ChemBase编号: 333908
• 分子式: C17H21N5O4
• 平均质量: 359.37974
• 单一同位素质量: 359.15935418
• SMILES: n1c(noc1C)CN1CCN(C(=O)c2cc(NCC(=O)O)ccc2)CC1
• Canonical SMILES: OC(=O)CNc1cccc(c1)C(=O)N1CCN(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C17H21N5O4/c1-12-19-15(20-26-12)11-21-5-7-22(8-6-21)17(25)13-3-2-4-14(9-13)18-10-16(23)24/h2-4,9,18H,5-8,10-11H2,1H3,(H,23,24)
• InChIKey: VTLXUZUETMRYLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carbonyl}phenyl)amino]acetic acid
• IUPAC传统名: [(3-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carbonyl}phenyl)amino]acetic acid
• 别名: {[3-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}carbonyl)phenyl]amino}acetic acid

理论计算性质

JChem

• Acid pKa: 3.8978891
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.6497532
• LogD (pH = 7.4): -3.0482345
• Log P: -1.0306312
• 摩尔折射率: 96.4384 cm^3
• 极化性: 35.078686 Å^3
• 极化表面积: 111.8 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: 7
• 质子供体: 2
• Log P: -2.08
• LOG S: -1.35
• 极化表面积: 111.8 Å^2
• 可自由旋转的化学键: 6