5-(oxolan-2-yl)-N-{3-[(pyridin-3-yl)amino]propyl}thiophene-2-carboxamide

• ChemBase编号: 653439
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: s1c(C(=O)NCCCNc2cnccc2)ccc1C1OCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCCCNc1cccnc1
• InChI: InChI=1S/C17H21N3O2S/c21-17(16-7-6-15(23-16)14-5-2-11-22-14)20-10-3-9-19-13-4-1-8-18-12-13/h1,4,6-8,12,14,19H,2-3,5,9-11H2,(H,20,21)
• InChIKey: JNTBVVSLZQDQMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(oxolan-2-yl)-N-{3-[(pyridin-3-yl)amino]propyl}thiophene-2-carboxamide
• IUPAC传统名: 5-(oxolan-2-yl)-N-[3-(pyridin-3-ylamino)propyl]thiophene-2-carboxamide
• 别名: N-[3-(3-pyridinylamino)propyl]-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.888867
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.241812
• LogD (pH = 7.4): 1.5446215
• Log P: 1.5510106
• 摩尔折射率: 92.4767 cm^3
• 极化性: 34.539288 Å^3
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.41
• LOG S: -1.97
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 7