(3S)-1-{5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-methyl-1H-1,3-benzodiazol-2-yl}pyrrolidin-3-ol

• ChemBase编号: 583038
• 分子式: C17H21N5O3
• 平均质量: 343.38034
• 单一同位素质量: 343.16443956
• SMILES: c1(nc2c(n1C)ccc(c1nc(no1)CCOC)c2)N1C[C@H](CC1)O
• Canonical SMILES: COCCc1noc(n1)c1ccc2c(c1)nc(n2C)N1CC[C@@H](C1)O
• InChI: InChI=1S/C17H21N5O3/c1-21-14-4-3-11(16-19-15(20-25-16)6-8-24-2)9-13(14)18-17(21)22-7-5-12(23)10-22/h3-4,9,12,23H,5-8,10H2,1-2H3/t12-/m0/s1
• InChIKey: UPAVLTYSFYCGGD-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-{5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-methyl-1H-1,3-benzodiazol-2-yl}pyrrolidin-3-ol
• IUPAC传统名: (3S)-1-{5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-methyl-1,3-benzodiazol-2-yl}pyrrolidin-3-ol
• 别名: (3S)-1-{5-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-methyl-1H-benzimidazol-2-yl}-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.827527
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6803153
• LogD (pH = 7.4): 2.0315025
• Log P: 2.0387785
• 摩尔折射率: 104.1209 cm^3
• 极化性: 36.333767 Å^3
• 极化表面积: 89.44 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: 1
• Log P: 0.82
• LOG S: -2.4
• 极化表面积: 89.44 Å^2
• 可自由旋转的化学键: 5