N-(furan-3-ylmethyl)-5-{1-[(2-hydroxypyridin-4-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 627485
• 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)NCc1cocc1
• Canonical SMILES: Oc1nccc(c1)CN1CCCC1c1ccc(s1)C(=O)NCc1cocc1
• InChI: InChI=1S/C20H21N3O3S/c24-19-10-14(5-7-21-19)12-23-8-1-2-16(23)17-3-4-18(27-17)20(25)22-11-15-6-9-26-13-15/h3-7,9-10,13,16H,1-2,8,11-12H2,(H,21,24)(H,22,25)
• InChIKey: ASJHISJYMGREAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-3-ylmethyl)-5-{1-[(2-hydroxypyridin-4-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N-(furan-3-ylmethyl)-5-{1-[(2-hydroxypyridin-4-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: N-(3-furylmethyl)-5-{1-[(2-hydroxy-4-pyridinyl)methyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 11.0988655
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.522302
• LogD (pH = 7.4): 2.973495
• Log P: 3.1622558
• 摩尔折射率: 104.3371 cm^3
• 极化性: 39.45979 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