(2S)-2-amino-N-ethyl-3-(4-hydroxyphenyl)-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]propanamide

• ChemBase编号: 582968
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1c([nH]c2c1cc(cc2)C)CCN(C(=O)[C@H](Cc1ccc(cc1)O)N)CC
• Canonical SMILES: CCN(C(=O)[C@H](Cc1ccc(cc1)O)N)CCc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C21H26N4O2/c1-3-25(21(27)17(22)13-15-5-7-16(26)8-6-15)11-10-20-23-18-9-4-14(2)12-19(18)24-20/h4-9,12,17,26H,3,10-11,13,22H2,1-2H3,(H,23,24)/t17-/m0/s1
• InChIKey: PAMRQECVNYUMFP-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-N-ethyl-3-(4-hydroxyphenyl)-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]propanamide
• IUPAC传统名: (2S)-2-amino-N-ethyl-3-(4-hydroxyphenyl)-N-[2-(5-methyl-1H-1,3-benzodiazol-2-yl)ethyl]propanamide
• 别名: (2S)-2-amino-N-ethyl-3-(4-hydroxyphenyl)-N-[2-(5-methyl-1H-benzimidazol-2-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.517312
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.24442816
• LogD (pH = 7.4): 1.875452
• Log P: 2.4449217
• 摩尔折射率: 106.0521 cm^3
• 极化性: 42.24446 Å^3
• 极化表面积: 95.24 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: 3
• Log P: 2.2
• LOG S: -3.17
• 极化表面积: 95.24 Å^2
• 可自由旋转的化学键: 7