N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 504009
• 分子式: C15H23N7O3
• 平均质量: 349.38822
• 单一同位素质量: 349.18623763
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](N)CC1)C(=O)NCCc1nc(no1)COC
• Canonical SMILES: COCc1noc(n1)CCNC(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C15H23N7O3/c1-24-9-13-18-14(25-20-13)6-7-17-15(23)12-8-22(21-19-12)11-4-2-10(16)3-5-11/h8,10-11H,2-7,9,16H2,1H3,(H,17,23)/t10-,11+
• InChIKey: SKASOJXFRXHQCE-PHIMTYICSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 133.98 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 8
• 质子供体: 2
• Log P: -1.63
• LOG S: -1.67

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.742194
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.5599742
• LogD (pH = 7.4): -3.177732
• Log P: -0.5302192
• 摩尔折射率: 101.5956 cm^3
• 极化性: 33.776077 Å^3
• 极化表面积: 133.98 Å^2