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

• ChemBase编号: 396622
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c1(n(cnn1)C1CCCC1)C(NC(=O)c1c(onc1CC)C)C
• Canonical SMILES: CCc1noc(c1C(=O)NC(c1nncn1C1CCCC1)C)C
• InChI: InChI=1S/C16H23N5O2/c1-4-13-14(11(3)23-20-13)16(22)18-10(2)15-19-17-9-21(15)12-7-5-6-8-12/h9-10,12H,4-8H2,1-3H3,(H,18,22)
• InChIKey: ZOLOUYOYXJTZQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
• IUPAC传统名: N-[1-(4-cyclopentyl-1,2,4-triazol-3-yl)ethyl]-3-ethyl-5-methyl-1,2-oxazole-4-carboxamide
• 别名: N-[1-(4-cyclopentyl-4H-1,2,4-triazol-3-yl)ethyl]-3-ethyl-5-methyl-4-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 13.264906
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3093227
• LogD (pH = 7.4): 1.309433
• Log P: 1.309435
• 摩尔折射率: 88.7576 cm^3
• 极化性: 32.18757 Å^3
• 极化表面积: 85.84 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: 6
• 质子供体: 1
• Log P: 0.41
• LOG S: -4.51
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 4