(2S)-2-hydroxy-N-[2-(1H-indol-1-yl)ethyl]-N-methyl-2-phenylacetamide

• ChemBase编号: 836975
• 分子式: C19H20N2O2
• 平均质量: 308.3743
• 单一同位素质量: 308.15247789
• SMILES: C(=O)([C@H](c1ccccc1)O)N(CCn1ccc2c1cccc2)C
• Canonical SMILES: CN(C(=O)[C@H](c1ccccc1)O)CCn1ccc2c1cccc2
• InChI: InChI=1S/C19H20N2O2/c1-20(19(23)18(22)16-8-3-2-4-9-16)13-14-21-12-11-15-7-5-6-10-17(15)21/h2-12,18,22H,13-14H2,1H3/t18-/m0/s1
• InChIKey: NSEZLZCXWIEPGD-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-hydroxy-N-[2-(1H-indol-1-yl)ethyl]-N-methyl-2-phenylacetamide
• IUPAC传统名: (2S)-2-hydroxy-N-[2-(indol-1-yl)ethyl]-N-methyl-2-phenylacetamide
• 别名: (2S)-2-hydroxy-N-[2-(1H-indol-1-yl)ethyl]-N-methyl-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 12.452311
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.660404
• LogD (pH = 7.4): 2.6604002
• Log P: 2.6604042
• 摩尔折射率: 90.3916 cm^3
• 极化性: 36.187374 Å^3
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.82
• LOG S: -3.86
• 极化表面积: 45.47 Å^2
• 可自由旋转的化学键: 5