5-(oxolan-2-yl)-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}thiophene-2-carboxamide

• ChemBase编号: 698842
• 分子式: C21H26N2O2S
• 平均质量: 370.50834
• 单一同位素质量: 370.17149908
• SMILES: s1c(C(=O)NCc2cc(CN3CCCC3)ccc2)ccc1C1OCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCc1cccc(c1)CN1CCCC1
• InChI: InChI=1S/C21H26N2O2S/c24-21(20-9-8-19(26-20)18-7-4-12-25-18)22-14-16-5-3-6-17(13-16)15-23-10-1-2-11-23/h3,5-6,8-9,13,18H,1-2,4,7,10-12,14-15H2,(H,22,24)
• InChIKey: KHCWHNRGFSGNOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(oxolan-2-yl)-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}thiophene-2-carboxamide
• IUPAC传统名: 5-(oxolan-2-yl)-N-{[3-(pyrrolidin-1-ylmethyl)phenyl]methyl}thiophene-2-carboxamide
• 别名: N-[3-(1-pyrrolidinylmethyl)benzyl]-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.852318
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.19038786
• LogD (pH = 7.4): 1.6367713
• Log P: 3.5058916
• 摩尔折射率: 106.1817 cm^3
• 极化性: 40.589626 Å^3
• 极化表面积: 41.57 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: 2.72
• LOG S: -4.22
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6