5-[1-(2,3-dihydro-1-benzofuran-7-carbonyl)pyrrolidin-2-yl]-N,N-dimethylthiophene-2-carboxamide

• ChemBase编号: 770519
• 分子式: C20H22N2O3S
• 平均质量: 370.46528
• 单一同位素质量: 370.13511357
• SMILES: C(=O)(N1C(c2sc(C(=O)N(C)C)cc2)CCC1)c1c2OCCc2ccc1
• Canonical SMILES: CN(C(=O)c1ccc(s1)C1CCCN1C(=O)c1cccc2c1OCC2)C
• InChI: InChI=1S/C20H22N2O3S/c1-21(2)20(24)17-9-8-16(26-17)15-7-4-11-22(15)19(23)14-6-3-5-13-10-12-25-18(13)14/h3,5-6,8-9,15H,4,7,10-12H2,1-2H3
• InChIKey: UBLZZVYXOCYRQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,3-dihydro-1-benzofuran-7-carbonyl)pyrrolidin-2-yl]-N,N-dimethylthiophene-2-carboxamide
• IUPAC传统名: 5-[1-(2,3-dihydro-1-benzofuran-7-carbonyl)pyrrolidin-2-yl]-N,N-dimethylthiophene-2-carboxamide
• 别名: 5-[1-(2,3-dihydro-1-benzofuran-7-ylcarbonyl)-2-pyrrolidinyl]-N,N-dimethyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6868062
• LogD (pH = 7.4): 2.6868064
• Log P: 2.6868064
• 摩尔折射率: 102.0722 cm^3
• 极化性: 38.160248 Å^3
• 极化表面积: 49.85 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: 3
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.62
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3