3-(3-chloro-1,2-oxazol-5-yl)-1-[4-(2-methoxyphenoxy)piperidin-1-yl]propan-1-one

• ChemBase编号: 412365
• 分子式: C18H21ClN2O4
• 平均质量: 364.82334
• 单一同位素质量: 364.11898484
• SMILES: n1c(cc(o1)CCC(=O)N1CCC(Oc2c(OC)cccc2)CC1)Cl
• Canonical SMILES: COc1ccccc1OC1CCN(CC1)C(=O)CCc1onc(c1)Cl
• InChI: InChI=1S/C18H21ClN2O4/c1-23-15-4-2-3-5-16(15)24-13-8-10-21(11-9-13)18(22)7-6-14-12-17(19)20-25-14/h2-5,12-13H,6-11H2,1H3
• InChIKey: UUSBTERGQHIBNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1,2-oxazol-5-yl)-1-[4-(2-methoxyphenoxy)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(3-chloro-1,2-oxazol-5-yl)-1-[4-(2-methoxyphenoxy)piperidin-1-yl]propan-1-one
• 别名: 1-[3-(3-chloro-5-isoxazolyl)propanoyl]-4-(2-methoxyphenoxy)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.143373
• LogD (pH = 7.4): 2.1433733
• Log P: 2.1433733
• 摩尔折射率: 95.3692 cm^3
• 极化性: 36.337673 Å^3
• 极化表面积: 64.8 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: 5
• 质子供体: 0
• Log P: 2.42
• LOG S: -3.93
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6