1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol

• ChemBase编号: 760421
• 分子式: C25H28N2O4
• 平均质量: 420.50082
• 单一同位素质量: 420.20490739
• SMILES: n1c(cc(o1)CC1(CCN(Cc2cc3c(OCC3)cc2)CC1)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc(c1)CC1(O)CCN(CC1)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C25H28N2O4/c1-29-21-4-2-3-19(14-21)23-15-22(31-26-23)16-25(28)8-10-27(11-9-25)17-18-5-6-24-20(13-18)7-12-30-24/h2-6,13-15,28H,7-12,16-17H2,1H3
• InChIKey: VCERQRQDHAWSRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol
• IUPAC传统名: 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-{[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl}piperidin-4-ol
• 别名: 1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-{[3-(3-methoxyphenyl)-5-isoxazolyl]methyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.293374
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5355579
• LogD (pH = 7.4): 2.2973323
• Log P: 2.983072
• 摩尔折射率: 120.0123 cm^3
• 极化性: 47.15447 Å^3
• 极化表面积: 67.96 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: 1
• Log P: 3.1
• LOG S: -4.74
• 极化表面积: 67.96 Å^2
• 可自由旋转的化学键: 5