N-(2-{imidazo[1,2-a]pyridin-3-yl}ethyl)-5-(oxolan-2-yl)thiophene-2-carboxamide

• ChemBase编号: 822219
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: n12c(ncc1CCNC(=O)c1sc(cc1)C1OCCC1)cccc2
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCCc1cnc2n1cccc2
• InChI: InChI=1S/C18H19N3O2S/c22-18(16-7-6-15(24-16)14-4-3-11-23-14)19-9-8-13-12-20-17-5-1-2-10-21(13)17/h1-2,5-7,10,12,14H,3-4,8-9,11H2,(H,19,22)
• InChIKey: OPIKRFNLMGDNAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{imidazo[1,2-a]pyridin-3-yl}ethyl)-5-(oxolan-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-(2-{imidazo[1,2-a]pyridin-3-yl}ethyl)-5-(oxolan-2-yl)thiophene-2-carboxamide
• 别名: N-(2-imidazo[1,2-a]pyridin-3-ylethyl)-5-(tetrahydro-2-furanyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.8842325
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2081593
• LogD (pH = 7.4): 1.8891938
• Log P: 1.9249618
• 摩尔折射率: 94.7193 cm^3
• 极化性: 35.409824 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.23
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5