5-[1-(3-chlorobenzoyl)pyrrolidin-2-yl]-N,N-diethylthiophene-2-carboxamide

• ChemBase编号: 565331
• 分子式: C20H23ClN2O2S
• 平均质量: 390.92682
• 单一同位素质量: 390.11687667
• SMILES: N1(C(=O)c2cc(Cl)ccc2)C(c2sc(C(=O)N(CC)CC)cc2)CCC1
• Canonical SMILES: CCN(C(=O)c1ccc(s1)C1CCCN1C(=O)c1cccc(c1)Cl)CC
• InChI: InChI=1S/C20H23ClN2O2S/c1-3-22(4-2)20(25)18-11-10-17(26-18)16-9-6-12-23(16)19(24)14-7-5-8-15(21)13-14/h5,7-8,10-11,13,16H,3-4,6,9,12H2,1-2H3
• InChIKey: WWKIAZNUHAAVRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(3-chlorobenzoyl)pyrrolidin-2-yl]-N,N-diethylthiophene-2-carboxamide
• IUPAC传统名: 5-[1-(3-chlorobenzoyl)pyrrolidin-2-yl]-N,N-diethylthiophene-2-carboxamide
• 别名: 5-[1-(3-chlorobenzoyl)-2-pyrrolidinyl]-N,N-diethyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.1222496
• LogD (pH = 7.4): 4.1222496
• Log P: 4.1222496
• 摩尔折射率: 106.6014 cm^3
• 极化性: 40.153923 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.51
• LOG S: -5.04
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5