N-[(2R,4R,6S)-2-cyclohexyl-6-[4-(1H-1,2,4-triazol-1-yl)phenyl]oxan-4-yl]acetamide

• ChemBase编号: 716464
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: n1(ncnc1)c1ccc([C@H]2O[C@H](C[C@H](C2)NC(=O)C)C2CCCCC2)cc1
• Canonical SMILES: CC(=O)N[C@@H]1C[C@@H](O[C@@H](C1)c1ccc(cc1)n1cncn1)C1CCCCC1
• InChI: InChI=1S/C21H28N4O2/c1-15(26)24-18-11-20(16-5-3-2-4-6-16)27-21(12-18)17-7-9-19(10-8-17)25-14-22-13-23-25/h7-10,13-14,16,18,20-21H,2-6,11-12H2,1H3,(H,24,26)/t18-,20-,21+/m1/s1
• InChIKey: LCKUVCVAPIWLJS-NRSPTQNISA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,4R,6S)-2-cyclohexyl-6-[4-(1H-1,2,4-triazol-1-yl)phenyl]oxan-4-yl]acetamide
• IUPAC传统名: N-[(2R,4R,6S)-2-cyclohexyl-6-[4-(1,2,4-triazol-1-yl)phenyl]oxan-4-yl]acetamide
• 别名: N-{(2R*,4R*,6S*)-2-cyclohexyl-6-[4-(1H-1,2,4-triazol-1-yl)phenyl]tetrahydro-2H-pyran-4-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.519848
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5120654
• LogD (pH = 7.4): 2.512162
• Log P: 2.5121632
• 摩尔折射率: 105.0719 cm^3
• 极化性: 40.897396 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: 2.22
• LOG S: -3.78
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 4