3-(3-chloro-1,2-oxazol-5-yl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]propanamide

• ChemBase编号: 436412
• 分子式: C14H18ClN5O2
• 平均质量: 323.77802
• 单一同位素质量: 323.11490252
• SMILES: n1(cnnc1)[C@@H]1CC[C@@H](NC(=O)CCc2cc(no2)Cl)CC1
• Canonical SMILES: O=C(N[C@@H]1CC[C@H](CC1)n1cnnc1)CCc1onc(c1)Cl
• InChI: InChI=1S/C14H18ClN5O2/c15-13-7-12(22-19-13)5-6-14(21)18-10-1-3-11(4-2-10)20-8-16-17-9-20/h7-11H,1-6H2,(H,18,21)/t10-,11-
• InChIKey: HZOVXTZDJXFWPW-XYPYZODXSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1,2-oxazol-5-yl)-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]propanamide
• IUPAC传统名: 3-(3-chloro-1,2-oxazol-5-yl)-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]propanamide
• 别名: 3-(3-chloroisoxazol-5-yl)-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.059014
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.47402424
• LogD (pH = 7.4): 0.474283
• Log P: 0.4742864
• 摩尔折射率: 84.5732 cm^3
• 极化性: 30.899755 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: 5
• 质子供体: 1
• Log P: -0.26
• LOG S: -2.65
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5