N-[1-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)pyrrolidin-3-yl]-N-methylacetamide

• ChemBase编号: 683691
• 分子式: C17H19FN2O3
• 平均质量: 318.3427632
• 单一同位素质量: 318.1379707
• SMILES: c1(C(=O)N2CC(N(C(=O)C)C)CC2)oc2c(c1C)cccc2F
• Canonical SMILES: CC(=O)N(C1CCN(C1)C(=O)c1oc2c(c1C)cccc2F)C
• InChI: InChI=1S/C17H19FN2O3/c1-10-13-5-4-6-14(18)16(13)23-15(10)17(22)20-8-7-12(9-20)19(3)11(2)21/h4-6,12H,7-9H2,1-3H3
• InChIKey: SHUPPYOMWVWPAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)pyrrolidin-3-yl]-N-methylacetamide
• IUPAC传统名: N-[1-(7-fluoro-3-methyl-1-benzofuran-2-carbonyl)pyrrolidin-3-yl]-N-methylacetamide
• 别名: N-{1-[(7-fluoro-3-methyl-1-benzofuran-2-yl)carbonyl]-3-pyrrolidinyl}-N-methylacetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2002268
• LogD (pH = 7.4): 1.2002268
• Log P: 1.2002268
• 摩尔折射率: 83.7629 cm^3
• 极化性: 32.375515 Å^3
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.13
• LOG S: -2.72
• 极化表面积: 53.76 Å^2
• 可自由旋转的化学键: 2