(2R)-2-amino-N-(1H-imidazol-2-ylmethyl)-N-methyl-2-phenylacetamide

• ChemBase编号: 483493
• 分子式: C13H16N4O
• 平均质量: 244.29234
• 单一同位素质量: 244.13241115
• SMILES: C(=O)(N(Cc1ncc[nH]1)C)[C@@H](c1ccccc1)N
• Canonical SMILES: O=C([C@@H](c1ccccc1)N)N(Cc1ncc[nH]1)C
• InChI: InChI=1S/C13H16N4O/c1-17(9-11-15-7-8-16-11)13(18)12(14)10-5-3-2-4-6-10/h2-8,12H,9,14H2,1H3,(H,15,16)/t12-/m1/s1
• InChIKey: VYWFEZDSPALOKJ-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-N-(1H-imidazol-2-ylmethyl)-N-methyl-2-phenylacetamide
• IUPAC传统名: (2R)-2-amino-N-(1H-imidazol-2-ylmethyl)-N-methyl-2-phenylacetamide
• 别名: (2R)-2-amino-N-(1H-imidazol-2-ylmethyl)-N-methyl-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 12.607354
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.6924214
• LogD (pH = 7.4): -0.41321447
• Log P: 0.10853291
• 摩尔折射率: 68.8713 cm^3
• 极化性: 26.830294 Å^3
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.35
• LOG S: -2.59
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 4