(2S)-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-phenylbutanamide

• ChemBase编号: 755059
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: C(=O)(N(Cc1cn(nc1)C)CCOC)[C@H](c1ccccc1)CC
• Canonical SMILES: COCCN(C(=O)[C@H](c1ccccc1)CC)Cc1cnn(c1)C
• InChI: InChI=1S/C18H25N3O2/c1-4-17(16-8-6-5-7-9-16)18(22)21(10-11-23-3)14-15-12-19-20(2)13-15/h5-9,12-13,17H,4,10-11,14H2,1-3H3/t17-/m0/s1
• InChIKey: LAOWRRFKXKYWFC-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-phenylbutanamide
• IUPAC传统名: (2S)-N-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]-2-phenylbutanamide
• 别名: (2S)-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-phenylbutanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.344236
• LogD (pH = 7.4): 2.3443153
• Log P: 2.3443162
• 摩尔折射率: 102.7162 cm^3
• 极化性: 35.117413 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.94
• LOG S: -3.16
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 8