N-[(5-methylthiophen-2-yl)methyl]-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 334711
• 分子式: C19H17N5O3S
• 平均质量: 395.43498
• 单一同位素质量: 395.10521043
• SMILES: c1(noc(c1)COc1ccc(n2ncnc2)cc1)C(=O)NCc1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)CNC(=O)c1noc(c1)COc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C19H17N5O3S/c1-13-2-7-17(28-13)9-21-19(25)18-8-16(27-23-18)10-26-15-5-3-14(4-6-15)24-12-20-11-22-24/h2-8,11-12H,9-10H2,1H3,(H,21,25)
• InChIKey: VEFHDDOSJVCTPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylthiophen-2-yl)methyl]-5-[4-(1H-1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-[(5-methylthiophen-2-yl)methyl]-5-[4-(1,2,4-triazol-1-yl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-[(5-methyl-2-thienyl)methyl]-5-{[4-(1H-1,2,4-triazol-1-yl)phenoxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.0530205
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9671772
• LogD (pH = 7.4): 2.9672654
• Log P: 2.9672751
• 摩尔折射率: 106.151 cm^3
• 极化性: 39.35856 Å^3
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.15
• LOG S: -5.83
• 极化表面积: 95.07 Å^2
• 可自由旋转的化学键: 7