N-(furan-2-ylmethyl)-5-{1-[(2-hydroxypyridin-4-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 865944
• 分子式: C20H21N3O3S
• 平均质量: 383.46404
• 单一同位素质量: 383.13036255
• SMILES: s1c(C2N(Cc3cc(ncc3)O)CCC2)ccc1C(=O)NCc1occc1
• Canonical SMILES: Oc1nccc(c1)CN1CCCC1c1ccc(s1)C(=O)NCc1ccco1
• InChI: InChI=1S/C20H21N3O3S/c24-19-11-14(7-8-21-19)13-23-9-1-4-16(23)17-5-6-18(27-17)20(25)22-12-15-3-2-10-26-15/h2-3,5-8,10-11,16H,1,4,9,12-13H2,(H,21,24)(H,22,25)
• InChIKey: VZYLBJWHOCSHGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-5-{1-[(2-hydroxypyridin-4-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-5-{1-[(2-hydroxypyridin-4-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: N-(2-furylmethyl)-5-{1-[(2-hydroxy-4-pyridinyl)methyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 11.098666
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4427499
• LogD (pH = 7.4): 2.8936594
• Log P: 3.082257
• 摩尔折射率: 104.2146 cm^3
• 极化性: 39.46054 Å^3
• 极化表面积: 78.6 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: 5
• 质子供体: 2
• Log P: 2.86
• LOG S: -4.44
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 6