1-({4-methyl-5-[1-(1,2-oxazole-3-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)azepane

• ChemBase编号: 513972
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: n1(c(nnc1C1CCN(C(=O)c2nocc2)CC1)CN1CCCCCC1)C
• Canonical SMILES: O=C(c1ccon1)N1CCC(CC1)c1nnc(n1C)CN1CCCCCC1
• InChI: InChI=1S/C19H28N6O2/c1-23-17(14-24-9-4-2-3-5-10-24)20-21-18(23)15-6-11-25(12-7-15)19(26)16-8-13-27-22-16/h8,13,15H,2-7,9-12,14H2,1H3
• InChIKey: NFDGMPCFCQSVME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-methyl-5-[1-(1,2-oxazole-3-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)azepane
• IUPAC传统名: 1-({4-methyl-5-[1-(1,2-oxazole-3-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)azepane
• 别名: 1-({5-[1-(isoxazol-3-ylcarbonyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)azepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9975439
• LogD (pH = 7.4): 0.58229125
• Log P: 0.8686533
• 摩尔折射率: 104.9171 cm^3
• 极化性: 38.65213 Å^3
• 极化表面积: 80.29 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: 6
• 质子供体: 0
• Log P: 0.03
• LOG S: -3.25
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 4