3-(3-hydroxy-1,2-oxazol-5-yl)-1-[3-(3-methoxyphenoxymethyl)piperidin-1-yl]propan-1-one

• ChemBase编号: 399904
• 分子式: C19H24N2O5
• 平均质量: 360.40426
• 单一同位素质量: 360.16852188
• SMILES: N1(C(=O)CCc2cc(no2)O)CC(COc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)C(=O)CCc1onc(c1)O
• InChI: InChI=1S/C19H24N2O5/c1-24-15-5-2-6-16(10-15)25-13-14-4-3-9-21(12-14)19(23)8-7-17-11-18(22)20-26-17/h2,5-6,10-11,14H,3-4,7-9,12-13H2,1H3,(H,20,22)
• InChIKey: ONOSKTZYHPAXJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-[3-(3-methoxyphenoxymethyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3-hydroxy-1,2-oxazol-5-yl)-1-[3-(3-methoxyphenoxymethyl)piperidin-1-yl]propan-1-one
• 别名: 5-(3-{3-[(3-methoxyphenoxy)methyl]-1-piperidinyl}-3-oxopropyl)-3-isoxazolol

理论计算性质

JChem

• Acid pKa: 5.969507
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9869274
• LogD (pH = 7.4): 0.7764057
• Log P: 2.112201
• 摩尔折射率: 96.5167 cm^3
• 极化性: 36.808353 Å^3
• 极化表面积: 85.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.76
• 极化表面积: 85.03 Å^2
• 可自由旋转的化学键: 7