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

• ChemBase编号: 554105
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: c1(nc2c(n1C)ccc(c1nc(no1)CC)c2)N1C[C@H](CC1)O
• Canonical SMILES: CCc1noc(n1)c1ccc2c(c1)nc(n2C)N1CC[C@@H](C1)O
• InChI: InChI=1S/C16H19N5O2/c1-3-14-18-15(23-19-14)10-4-5-13-12(8-10)17-16(20(13)2)21-7-6-11(22)9-21/h4-5,8,11,22H,3,6-7,9H2,1-2H3/t11-/m0/s1
• InChIKey: DXXBLAPDQLWTIK-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-[5-(3-ethyl-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-ethyl-1,2,4-oxadiazol-5-yl)-1-methyl-1,3-benzodiazol-2-yl]pyrrolidin-3-ol
• 别名: (3S)-1-[5-(3-ethyl-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: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3680532
• LogD (pH = 7.4): 2.7192612
• Log P: 2.7265377
• 摩尔折射率: 97.595 cm^3
• 极化性: 33.790775 Å^3
• 极化表面积: 80.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.34
• LOG S: -2.63
• 极化表面积: 80.21 Å^2
• 可自由旋转的化学键: 3