2-[methyl(1,2-oxazol-3-ylmethyl)amino]-2-{4-[(pyrrolidine-1-carbonyl)amino]phenyl}acetic acid

• ChemBase编号: 712709
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: C(=O)(N1CCCC1)Nc1ccc(C(N(Cc2nocc2)C)C(=O)O)cc1
• Canonical SMILES: CN(C(c1ccc(cc1)NC(=O)N1CCCC1)C(=O)O)Cc1ccon1
• InChI: InChI=1S/C18H22N4O4/c1-21(12-15-8-11-26-20-15)16(17(23)24)13-4-6-14(7-5-13)19-18(25)22-9-2-3-10-22/h4-8,11,16H,2-3,9-10,12H2,1H3,(H,19,25)(H,23,24)
• InChIKey: BYEMBPZYYNAPEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(1,2-oxazol-3-ylmethyl)amino]-2-{4-[(pyrrolidine-1-carbonyl)amino]phenyl}acetic acid
• IUPAC传统名: [methyl(1,2-oxazol-3-ylmethyl)amino][4-(pyrrolidine-1-carbonylamino)phenyl]acetic acid
• 别名: [(isoxazol-3-ylmethyl)(methyl)amino]{4-[(pyrrolidin-1-ylcarbonyl)amino]phenyl}acetic acid

理论计算性质

Provided by Chembridge

• LOG S: -4.69
• 极化表面积: 98.91 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2
• Log P: 0.94

JChem

• 摩尔折射率: 96.8371 cm^3
• 极化性: 36.172028 Å^3
• 极化表面积: 98.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 2.8394787
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.44141304
• LogD (pH = 7.4): -1.6970778
• Log P: -0.23599559