5-(oxolan-2-yl)-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}thiophene-2-carboxamide

• ChemBase编号: 673155
• 分子式: C18H17N3O3S
• 平均质量: 355.41088
• 单一同位素质量: 355.09906242
• SMILES: s1c(C(=O)NCc2cc(no2)c2cnccc2)ccc1C1OCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCO1)NCc1onc(c1)c1cccnc1
• InChI: InChI=1S/C18H17N3O3S/c22-18(17-6-5-16(25-17)15-4-2-8-23-15)20-11-13-9-14(21-24-13)12-3-1-7-19-10-12/h1,3,5-7,9-10,15H,2,4,8,11H2,(H,20,22)
• InChIKey: VJRCCCLZBRETQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(oxolan-2-yl)-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}thiophene-2-carboxamide
• IUPAC传统名: 5-(oxolan-2-yl)-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}thiophene-2-carboxamide
• 别名: N-[(3-pyridin-3-ylisoxazol-5-yl)methyl]-5-(tetrahydrofuran-2-yl)thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.56186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2426324
• LogD (pH = 7.4): 2.2584407
• Log P: 2.2586472
• 摩尔折射率: 94.0248 cm^3
• 极化性: 36.649063 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.96
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 5