1-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]-4-(1H-1,2,3,4-tetrazol-5-yl)piperidine

• ChemBase编号: 565635
• 分子式: C18H20N6O4
• 平均质量: 384.3892
• 单一同位素质量: 384.15460315
• SMILES: c1(nc(oc1)COc1ccc(cc1)OC)C(=O)N1CCC(c2nnn[nH]2)CC1
• Canonical SMILES: COc1ccc(cc1)OCc1occ(n1)C(=O)N1CCC(CC1)c1nnn[nH]1
• InChI: InChI=1S/C18H20N6O4/c1-26-13-2-4-14(5-3-13)27-11-16-19-15(10-28-16)18(25)24-8-6-12(7-9-24)17-20-22-23-21-17/h2-5,10,12H,6-9,11H2,1H3,(H,20,21,22,23)
• InChIKey: ZGVNNTFMPUYYKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]-4-(1H-1,2,3,4-tetrazol-5-yl)piperidine
• IUPAC传统名: 1-[2-(4-methoxyphenoxymethyl)-1,3-oxazole-4-carbonyl]-4-(1H-1,2,3,4-tetrazol-5-yl)piperidine
• 别名: 1-({2-[(4-methoxyphenoxy)methyl]-1,3-oxazol-4-yl}carbonyl)-4-(1H-tetrazol-5-yl)piperidine

理论计算性质

JChem

• Acid pKa: 4.371386
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.30648914
• LogD (pH = 7.4): -0.86599606
• Log P: 0.7298337
• 摩尔折射率: 100.6307 cm^3
• 极化性: 37.049423 Å^3
• 极化表面积: 119.26 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: 8
• 质子供体: 1
• Log P: -1.03
• LOG S: -2.42
• 极化表面积: 119.26 Å^2
• 可自由旋转的化学键: 6