N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 762447
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: s1c(C(=O)NCCNc2nccc(c2)C)ccc1C1OCCC1
• Canonical SMILES: Cc1ccnc(c1)NCCNC(=O)c1ccc(s1)C1CCCO1
• InChI: InChI=1S/C17H21N3O2S/c1-12-6-7-18-16(11-12)19-8-9-20-17(21)15-5-4-14(23-15)13-3-2-10-22-13/h4-7,11,13H,2-3,8-10H2,1H3,(H,18,19)(H,20,21)
• InChIKey: WGHZILDRXYLYHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-{2-[(4-methylpyridin-2-yl)amino]ethyl}-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-{2-[(4-methyl-2-pyridinyl)amino]ethyl}-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.8715925
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2420658
• LogD (pH = 7.4): 2.304922
• Log P: 2.5989296
• 摩尔折射率: 92.966 cm^3
• 极化性: 34.462765 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: 1.98
• LOG S: -3.31
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 6