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

• ChemBase编号: 625880
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(nc2c(n1C)cccc2)C1N(Cc2nc(oc2)C(C)C)CCC1
• Canonical SMILES: CC(c1occ(n1)CN1CCCC1c1nc2c(n1C)cccc2)C
• InChI: InChI=1S/C19H24N4O/c1-13(2)19-20-14(12-24-19)11-23-10-6-9-17(23)18-21-15-7-4-5-8-16(15)22(18)3/h4-5,7-8,12-13,17H,6,9-11H2,1-3H3
• InChIKey: BHLJFBDCZBXWFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5201263
• LogD (pH = 7.4): 3.207783
• Log P: 3.2299204
• 摩尔折射率: 93.4631 cm^3
• 极化性: 37.437374 Å^3
• 极化表面积: 47.09 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: 4
• 质子供体: 0
• Log P: 2.46
• LOG S: -2.66
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 4