N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanamide

• ChemBase编号: 794565
• 分子式: C22H26N2O3S
• 平均质量: 398.51844
• 单一同位素质量: 398.1664137
• SMILES: N1C(Cc2sccc2)(CCC(=O)N(CC2Oc3c(C2)cccc3)C)CCC1=O
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N(CC1Cc2c(O1)cccc2)C)Cc1cccs1
• InChI: InChI=1S/C22H26N2O3S/c1-24(15-17-13-16-5-2-3-7-19(16)27-17)21(26)9-11-22(10-8-20(25)23-22)14-18-6-4-12-28-18/h2-7,12,17H,8-11,13-15H2,1H3,(H,23,25)
• InChIKey: PWVVHVGSTCJDHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanamide
• IUPAC传统名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-3-[5-oxo-2-(thiophen-2-ylmethyl)pyrrolidin-2-yl]propanamide
• 别名: N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methyl-3-[5-oxo-2-(2-thienylmethyl)-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.982614
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7177138
• LogD (pH = 7.4): 2.717714
• Log P: 2.717714
• 摩尔折射率: 108.8722 cm^3
• 极化性: 42.316174 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.01
• LOG S: -3.58
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7