1-cyclohexyl-N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 721014
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)NCc1cc2c(OC(C2)(C)C)cc1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCC1)NCc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C20H26N4O2/c1-20(2)11-15-10-14(8-9-18(15)26-20)12-21-19(25)17-13-24(23-22-17)16-6-4-3-5-7-16/h8-10,13,16H,3-7,11-12H2,1-2H3,(H,21,25)
• InChIKey: FGMYBMICJJGRJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-cyclohexyl-N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.720454
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.583509
• LogD (pH = 7.4): 3.5834908
• Log P: 3.5835092
• 摩尔折射率: 111.3781 cm^3
• 极化性: 38.018032 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.35
• LOG S: -4.64
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4