N-(furan-2-ylmethyl)-5-{1-[(2-hydroxyphenyl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 844427
• 分子式: C21H22N2O3S
• 平均质量: 382.47598
• 单一同位素质量: 382.13511357
• SMILES: s1c(C2N(Cc3c(O)cccc3)CCC2)ccc1C(=O)NCc1occc1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1Cc1ccccc1O)NCc1ccco1
• InChI: InChI=1S/C21H22N2O3S/c24-18-8-2-1-5-15(18)14-23-11-3-7-17(23)19-9-10-20(27-19)21(25)22-13-16-6-4-12-26-16/h1-2,4-6,8-10,12,17,24H,3,7,11,13-14H2,(H,22,25)
• InChIKey: XBOOBTDCWWKXRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-5-{1-[(2-hydroxyphenyl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-5-{1-[(2-hydroxyphenyl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: N-(2-furylmethyl)-5-[1-(2-hydroxybenzyl)-2-pyrrolidinyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 8.159927
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7405929
• LogD (pH = 7.4): 2.4245086
• Log P: 3.0139709
• 摩尔折射率: 106.058 cm^3
• 极化性: 40.33585 Å^3
• 极化表面积: 65.71 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: 2
• Log P: 3.35
• LOG S: -4.27
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 6