N-[(2-amino-1,3-thiazol-4-yl)methyl]-5-{[(5-chloropyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 477905
• 分子式: C14H12ClN5O3S
• 平均质量: 365.79478
• 单一同位素质量: 365.03493795
• SMILES: c1(noc(c1)COc1cc(Cl)cnc1)C(=O)NCc1nc(sc1)N
• Canonical SMILES: Clc1cncc(c1)OCc1onc(c1)C(=O)NCc1csc(n1)N
• InChI: InChI=1S/C14H12ClN5O3S/c15-8-1-10(5-17-3-8)22-6-11-2-12(20-23-11)13(21)18-4-9-7-24-14(16)19-9/h1-3,5,7H,4,6H2,(H2,16,19)(H,18,21)
• InChIKey: BDYZNHJQQPHOPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-amino-1,3-thiazol-4-yl)methyl]-5-{[(5-chloropyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(2-amino-1,3-thiazol-4-yl)methyl]-5-{[(5-chloropyridin-3-yl)oxy]methyl}-1,2-oxazole-3-carboxamide
• 别名: N-[(2-amino-1,3-thiazol-4-yl)methyl]-5-{[(5-chloropyridin-3-yl)oxy]methyl}isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.993009
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9590671
• LogD (pH = 7.4): 0.9907656
• Log P: 0.99119496
• 摩尔折射率: 88.1768 cm^3
• 极化性: 32.836376 Å^3
• 极化表面积: 116.16 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: 6
• 质子供体: 2
• Log P: 0.56
• LOG S: -2.35
• 极化表面积: 116.16 Å^2
• 可自由旋转的化学键: 6