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

• ChemBase编号: 695375
• 分子式: C19H24N4O4
• 平均质量: 372.41826
• 单一同位素质量: 372.17975527
• SMILES: C(=O)(N1CCCC1)Nc1ccc(C(N(Cc2onc(c2)C)C)C(=O)O)cc1
• Canonical SMILES: CN(C(c1ccc(cc1)NC(=O)N1CCCC1)C(=O)O)Cc1onc(c1)C
• InChI: InChI=1S/C19H24N4O4/c1-13-11-16(27-21-13)12-22(2)17(18(24)25)14-5-7-15(8-6-14)20-19(26)23-9-3-4-10-23/h5-8,11,17H,3-4,9-10,12H2,1-2H3,(H,20,26)(H,24,25)
• InChIKey: ZJARFEGWNVPPCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}-2-{4-[(pyrrolidine-1-carbonyl)amino]phenyl}acetic acid
• IUPAC传统名: {methyl[(3-methyl-1,2-oxazol-5-yl)methyl]amino}[4-(pyrrolidine-1-carbonylamino)phenyl]acetic acid
• 别名: {methyl[(3-methylisoxazol-5-yl)methyl]amino}{4-[(pyrrolidin-1-ylcarbonyl)amino]phenyl}acetic acid

理论计算性质

JChem

• Acid pKa: 2.9347756
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8001668
• LogD (pH = 7.4): -1.639325
• Log P: -0.7650897
• 摩尔折射率: 101.8283 cm^3
• 极化性: 37.92704 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.4
• LOG S: -5.18
• 极化表面积: 98.91 Å^2
• 可自由旋转的化学键: 6