1-methyl-2-({2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)-1H-1,3-benzodiazole

• ChemBase编号: 470747
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: n1c(onc1C(C)C)C1N(Cc2nc3c(n2C)cccc3)CCC1
• Canonical SMILES: CC(c1noc(n1)C1CCCN1Cc1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C18H23N5O/c1-12(2)17-20-18(24-21-17)15-9-6-10-23(15)11-16-19-13-7-4-5-8-14(13)22(16)3/h4-5,7-8,12,15H,6,9-11H2,1-3H3
• InChIKey: FNPVIZOPQIEXAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-({2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}methyl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methyl}-1-methyl-1,3-benzodiazole
• 别名: 2-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-pyrrolidinyl]methyl}-1-methyl-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0552995
• LogD (pH = 7.4): 3.5806642
• Log P: 3.5937176
• 摩尔折射率: 93.4027 cm^3
• 极化性: 36.55381 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.97
• LOG S: -3.1
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4