3-(3-chloro-1,2-oxazol-5-yl)-1-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 760404
• 分子式: C16H21ClN4O4
• 平均质量: 368.81534
• 单一同位素质量: 368.12513285
• SMILES: n1c(onc1CCOC)C1CN(C(=O)CCc2cc(no2)Cl)CCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCN(C1)C(=O)CCc1onc(c1)Cl
• InChI: InChI=1S/C16H21ClN4O4/c1-23-8-6-14-18-16(25-20-14)11-3-2-7-21(10-11)15(22)5-4-12-9-13(17)19-24-12/h9,11H,2-8,10H2,1H3
• InChIKey: VJJLHJJLSKRQOI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6348914
• LogD (pH = 7.4): 1.6348915
• Log P: 1.6348915
• 摩尔折射率: 93.398 cm^3
• 极化性: 34.52053 Å^3
• 极化表面积: 94.49 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: 7
• 质子供体: 0
• Log P: 0.51
• LOG S: -2.33
• 极化表面积: 94.49 Å^2
• 可自由旋转的化学键: 7