2-butyl-5-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carbonyl}-1,3-benzoxazole

• ChemBase编号: 348189
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: n1c(noc1C)CC1CCN(C(=O)c2cc3nc(oc3cc2)CCCC)CC1
• Canonical SMILES: CCCCc1oc2c(n1)cc(cc2)C(=O)N1CCC(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C21H26N4O3/c1-3-4-5-20-23-17-13-16(6-7-18(17)27-20)21(26)25-10-8-15(9-11-25)12-19-22-14(2)28-24-19/h6-7,13,15H,3-5,8-12H2,1-2H3
• InChIKey: PGUMDBYRQKCPIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butyl-5-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carbonyl}-1,3-benzoxazole
• IUPAC传统名: 2-butyl-5-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carbonyl}-1,3-benzoxazole
• 别名: 2-butyl-5-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-1-yl}carbonyl)-1,3-benzoxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.352041
• LogD (pH = 7.4): 3.352043
• Log P: 3.352043
• 摩尔折射率: 105.917 cm^3
• 极化性: 40.665054 Å^3
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.95
• LOG S: -3.65
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 6