N-(furan-3-ylmethyl)-5-[1-(oxan-4-ylmethyl)pyrrolidin-2-yl]thiophene-2-carboxamide

• ChemBase编号: 638506
• 分子式: C20H26N2O3S
• 平均质量: 374.49704
• 单一同位素质量: 374.1664137
• SMILES: s1c(C2N(CC3CCOCC3)CCC2)ccc1C(=O)NCc1cocc1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1CC1CCOCC1)NCc1cocc1
• InChI: InChI=1S/C20H26N2O3S/c23-20(21-12-16-7-11-25-14-16)19-4-3-18(26-19)17-2-1-8-22(17)13-15-5-9-24-10-6-15/h3-4,7,11,14-15,17H,1-2,5-6,8-10,12-13H2,(H,21,23)
• InChIKey: TUAGDDFHLURQND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-3-ylmethyl)-5-[1-(oxan-4-ylmethyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• IUPAC传统名: N-(furan-3-ylmethyl)-5-[1-(oxan-4-ylmethyl)pyrrolidin-2-yl]thiophene-2-carboxamide
• 别名: N-(3-furylmethyl)-5-[1-(tetrahydro-2H-pyran-4-ylmethyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.8162775
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.49784198
• LogD (pH = 7.4): 0.99871534
• Log P: 2.7863498
• 摩尔折射率: 102.8805 cm^3
• 极化性: 39.3238 Å^3
• 极化表面积: 54.71 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: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -4.11
• 极化表面积: 54.71 Å^2
• 可自由旋转的化学键: 6