5-{1-[(6-phenoxypyridin-3-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 360739
• 分子式: C21H21N3O2S
• 平均质量: 379.47534
• 单一同位素质量: 379.13544793
• SMILES: s1c(C2N(Cc3cnc(Oc4ccccc4)cc3)CCC2)ccc1C(=O)N
• Canonical SMILES: NC(=O)c1ccc(s1)C1CCCN1Cc1ccc(nc1)Oc1ccccc1
• InChI: InChI=1S/C21H21N3O2S/c22-21(25)19-10-9-18(27-19)17-7-4-12-24(17)14-15-8-11-20(23-13-15)26-16-5-2-1-3-6-16/h1-3,5-6,8-11,13,17H,4,7,12,14H2,(H2,22,25)
• InChIKey: GHFCQMDGSKXGPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(6-phenoxypyridin-3-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: 5-{1-[(6-phenoxypyridin-3-yl)methyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: 5-{1-[(6-phenoxy-3-pyridinyl)methyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.492643
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0987349
• LogD (pH = 7.4): 3.6326556
• Log P: 3.8777137
• 摩尔折射率: 106.5743 cm^3
• 极化性: 40.85556 Å^3
• 极化表面积: 68.45 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: 4
• 质子供体: 1
• Log P: 3.3
• LOG S: -4.78
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 6