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

• ChemBase编号: 495638
• 分子式: C20H20ClN3O2
• 平均质量: 369.8447
• 单一同位素质量: 369.12440458
• SMILES: n1c(cc(o1)CN(C(=O)[C@@H](Cc1ccc(Cl)cc1)N)C)c1ccccc1
• Canonical SMILES: Clc1ccc(cc1)C[C@H](C(=O)N(Cc1onc(c1)c1ccccc1)C)N
• InChI: InChI=1S/C20H20ClN3O2/c1-24(20(25)18(22)11-14-7-9-16(21)10-8-14)13-17-12-19(23-26-17)15-5-3-2-4-6-15/h2-10,12,18H,11,13,22H2,1H3/t18-/m1/s1
• InChIKey: SDBHKVHSCBJVJJ-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-3-(4-chlorophenyl)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanamide
• IUPAC传统名: (2R)-2-amino-3-(4-chlorophenyl)-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanamide
• 别名: 4-chloro-N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]-D-phenylalaninamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9795856
• LogD (pH = 7.4): 2.6737847
• Log P: 3.3641646
• 摩尔折射率: 102.233 cm^3
• 极化性: 40.65604 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: 2.62
• LOG S: -4.13
• 极化表面积: 72.36 Å^2
• 可自由旋转的化学键: 6