2-(5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]acetamide

• ChemBase编号: 820989
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: n1(c(=O)oc2c1cc(cc2)C)CC(=O)N[C@H]1CC[C@H](n2cnnc2)CC1
• Canonical SMILES: O=C(Cn1c(=O)oc2c1cc(C)cc2)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C18H21N5O3/c1-12-2-7-16-15(8-12)23(18(25)26-16)9-17(24)21-13-3-5-14(6-4-13)22-10-19-20-11-22/h2,7-8,10-11,13-14H,3-6,9H2,1H3,(H,21,24)/t13-,14-
• InChIKey: DGFPSWJNMVZBBK-HDJSIYSDSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methyl-2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]acetamide
• IUPAC传统名: 2-(5-methyl-2-oxo-1,3-benzoxazol-3-yl)-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]acetamide
• 别名: 2-(5-methyl-2-oxo-1,3-benzoxazol-3(2H)-yl)-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.661332
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.65269804
• LogD (pH = 7.4): 0.6529568
• Log P: 0.6529601
• 摩尔折射率: 95.7729 cm^3
• 极化性: 35.791687 Å^3
• 极化表面积: 89.35 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: 5
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.42
• 极化表面积: 94.95 Å^2
• 可自由旋转的化学键: 4