3-(furan-2-yl)-1-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]propan-1-one

• ChemBase编号: 338790
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c1(nc2c(n1C)cccc2)C1N(C(=O)CCc2occc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1nc2c(n1C)cccc2)CCc1ccco1
• InChI: InChI=1S/C19H21N3O2/c1-21-16-8-3-2-7-15(16)20-19(21)17-9-4-12-22(17)18(23)11-10-14-6-5-13-24-14/h2-3,5-8,13,17H,4,9-12H2,1H3
• InChIKey: YISJRBJHDUFUTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(furan-2-yl)-1-[2-(1-methyl-1H-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]propan-1-one
• IUPAC传统名: 3-(furan-2-yl)-1-[2-(1-methyl-1,3-benzodiazol-2-yl)pyrrolidin-1-yl]propan-1-one
• 别名: 2-{1-[3-(2-furyl)propanoyl]-2-pyrrolidinyl}-1-methyl-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.4457736
• LogD (pH = 7.4): 2.524528
• Log P: 2.525639
• 摩尔折射率: 91.1602 cm^3
• 极化性: 36.231174 Å^3
• 极化表面积: 51.27 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: 3
• 质子供体: 0
• Log P: 2.89
• LOG S: -4.03
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 4