2-cyclohexyl-N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 380578
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1c(oc2c1ccc(C(=O)NCCc1nnc([nH]1)C)c2)C1CCCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)oc(n2)C1CCCCC1)NCCc1nnc([nH]1)C
• InChI: InChI=1S/C19H23N5O2/c1-12-21-17(24-23-12)9-10-20-18(25)14-7-8-15-16(11-14)26-19(22-15)13-5-3-2-4-6-13/h7-8,11,13H,2-6,9-10H2,1H3,(H,20,25)(H,21,23,24)
• InChIKey: WBNWEOJDEPCBSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-cyclohexyl-N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide
• 别名: 2-cyclohexyl-N-[2-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 10.656126
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7085803
• LogD (pH = 7.4): 1.7093201
• Log P: 1.7095441
• 摩尔折射率: 98.5918 cm^3
• 极化性: 37.881275 Å^3
• 极化表面积: 96.7 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: 2
• Log P: 2.03
• LOG S: -5.82
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 5