(2S)-2-[4-(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-1H-1,2,3-triazol-1-yl]-3-(1H-imidazol-4-yl)propanoic acid

• ChemBase编号: 386580
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: n1(nnc(c1)c1cc2c(OC(C2)(C)C)cc1)[C@H](C(=O)O)Cc1nc[nH]c1
• Canonical SMILES: OC(=O)[C@@H](n1nnc(c1)c1ccc2c(c1)CC(O2)(C)C)Cc1c[nH]cn1
• InChI: InChI=1S/C18H19N5O3/c1-18(2)7-12-5-11(3-4-16(12)26-18)14-9-23(22-21-14)15(17(24)25)6-13-8-19-10-20-13/h3-5,8-10,15H,6-7H2,1-2H3,(H,19,20)(H,24,25)/t15-/m0/s1
• InChIKey: NNNCMVKTKMCDBZ-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[4-(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-1H-1,2,3-triazol-1-yl]-3-(1H-imidazol-4-yl)propanoic acid
• IUPAC传统名: (2S)-2-[4-(2,2-dimethyl-3H-1-benzofuran-5-yl)-1,2,3-triazol-1-yl]-3-(1H-imidazol-4-yl)propanoic acid
• 别名: (2S)-2-[4-(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)-1H-1,2,3-triazol-1-yl]-3-(1H-imidazol-4-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.45744
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9338651
• LogD (pH = 7.4): 0.0731923
• Log P: 0.9644662
• 摩尔折射率: 104.4869 cm^3
• 极化性: 36.899925 Å^3
• 极化表面积: 105.92 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: 6
• 质子供体: 2
• Log P: 1.69
• LOG S: -2.83
• 极化表面积: 105.92 Å^2
• 可自由旋转的化学键: 5