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

• ChemBase编号: 641357
• 分子式: C17H24N6O3
• 平均质量: 360.41086
• 单一同位素质量: 360.19098866
• SMILES: n1(c(nnc1CN1CCOCC1)C1CN(C(=O)c2ncoc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C(=O)c1cocn1)CN1CCOCC1
• InChI: InChI=1S/C17H24N6O3/c1-21-15(10-22-5-7-25-8-6-22)19-20-16(21)13-3-2-4-23(9-13)17(24)14-11-26-12-18-14/h11-13H,2-10H2,1H3
• InChIKey: BNRPSKLPKNLZEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.9779273
• LogD (pH = 7.4): -0.9124308
• Log P: -0.9115285
• 摩尔折射率: 96.362 cm^3
• 极化性: 35.71509 Å^3
• 极化表面积: 89.52 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: 7
• 质子供体: 0
• Log P: -1.77
• LOG S: -1.63
• 极化表面积: 89.52 Å^2
• 可自由旋转的化学键: 4