N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 736105
• 分子式: C17H20N6O3
• 平均质量: 356.3791
• 单一同位素质量: 356.15968853
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](N)CC1)C(=O)NCc1cc(on1)c1occc1
• Canonical SMILES: N[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCc1noc(c1)c1ccco1
• InChI: InChI=1S/C17H20N6O3/c18-11-3-5-13(6-4-11)23-10-14(20-22-23)17(24)19-9-12-8-16(26-21-12)15-2-1-7-25-15/h1-2,7-8,10-11,13H,3-6,9,18H2,(H,19,24)/t11-,13+
• InChIKey: TVAGOOGWPSGRQK-BJHJDKERSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-1-[(1s,4s)-4-aminocyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-1-[(1s,4s)-4-aminocyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(cis-4-aminocyclohexyl)-N-{[5-(2-furyl)isoxazol-3-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.482386
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4438019
• LogD (pH = 7.4): -2.1542666
• Log P: 0.36491218
• 摩尔折射率: 104.1997 cm^3
• 极化性: 36.166744 Å^3
• 极化表面积: 125.0 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: 7
• 质子供体: 2
• Log P: -0.17
• LOG S: -2.96
• 极化表面积: 125.0 Å^2
• 可自由旋转的化学键: 5