(2S)-2-amino-N-ethyl-3-methoxy-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]propanamide

• ChemBase编号: 701330
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: n1c([nH]c2c1cc(cc2)C)CCN(C(=O)[C@@H](N)COC)CC
• Canonical SMILES: COC[C@@H](C(=O)N(CCc1nc2c([nH]1)ccc(c2)C)CC)N
• InChI: InChI=1S/C16H24N4O2/c1-4-20(16(21)12(17)10-22-3)8-7-15-18-13-6-5-11(2)9-14(13)19-15/h5-6,9,12H,4,7-8,10,17H2,1-3H3,(H,18,19)/t12-/m0/s1
• InChIKey: WMVBMXNNXMABJB-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-N-ethyl-3-methoxy-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]propanamide
• IUPAC传统名: (2S)-2-amino-N-ethyl-3-methoxy-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]propanamide
• 别名: (2S)-2-amino-N-ethyl-3-methoxy-N-[2-(5-methyl-1H-benzimidazol-2-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.075939
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7634761
• LogD (pH = 7.4): 0.34037316
• Log P: 0.8490546
• 摩尔折射率: 85.7471 cm^3
• 极化性: 34.565594 Å^3
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.13
• LOG S: -2.38
• 极化表面积: 84.24 Å^2
• 可自由旋转的化学键: 7