5-{1-[3-(2-methylphenoxy)propanoyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 830833
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: N1(C(c2sc(C(=O)N)cc2)CCC1)C(=O)CCOc1c(C)cccc1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N)CCOc1ccccc1C
• InChI: InChI=1S/C19H22N2O3S/c1-13-5-2-3-7-15(13)24-12-10-18(22)21-11-4-6-14(21)16-8-9-17(25-16)19(20)23/h2-3,5,7-9,14H,4,6,10-12H2,1H3,(H2,20,23)
• InChIKey: PXENXJLZVPMMCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[3-(2-methylphenoxy)propanoyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: 5-{1-[3-(2-methylphenoxy)propanoyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: 5-{1-[3-(2-methylphenoxy)propanoyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.490522
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7704003
• LogD (pH = 7.4): 2.7704005
• Log P: 2.7704003
• 摩尔折射率: 97.5382 cm^3
• 极化性: 37.25915 Å^3
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.75
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 6