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

• ChemBase编号: 447276
• 分子式: C16H19N3O2S
• 平均质量: 317.40596
• 单一同位素质量: 317.11979786
• SMILES: s1c(C(=O)NCCNc2cnccc2)ccc1C1OCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCCNc1cccnc1
• InChI: InChI=1S/C16H19N3O2S/c20-16(19-9-8-18-12-3-1-7-17-11-12)15-6-5-14(22-15)13-4-2-10-21-13/h1,3,5-7,11,13,18H,2,4,8-10H2,(H,19,20)
• InChIKey: IUSQCDTYJCEMQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.871604
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2145908
• LogD (pH = 7.4): 1.4856691
• Log P: 1.4910508
• 摩尔折射率: 87.6113 cm^3
• 极化性: 32.703987 Å^3
• 极化表面积: 63.25 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: 3
• 质子供体: 2
• Log P: 0.08
• LOG S: -2.89
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 6