(2R)-2-amino-N,4-dimethyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pentanamide

• ChemBase编号: 660839
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: n1c(cc(o1)CN(C(=O)[C@@H](CC(C)C)N)C)c1ccccc1
• Canonical SMILES: N[C@@H](C(=O)N(Cc1onc(c1)c1ccccc1)C)CC(C)C
• InChI: InChI=1S/C17H23N3O2/c1-12(2)9-15(18)17(21)20(3)11-14-10-16(19-22-14)13-7-5-4-6-8-13/h4-8,10,12,15H,9,11,18H2,1-3H3/t15-/m1/s1
• InChIKey: BUSUVGKKWNECFH-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-N,4-dimethyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pentanamide
• IUPAC传统名: (2R)-2-amino-N,4-dimethyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pentanamide
• 别名: N~1~-methyl-N~1~-[(3-phenylisoxazol-5-yl)methyl]-D-leucinamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.31737897
• LogD (pH = 7.4): 1.2978159
• Log P: 2.3579037
• 摩尔折射率: 86.4828 cm^3
• 极化性: 34.73574 Å^3
• 极化表面积: 72.36 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: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.72
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 6