N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-[4-(piperidine-1-carbonyl)morpholin-3-yl]acetamide

• ChemBase编号: 633644
• 分子式: C17H27N5O5
• 平均质量: 381.42678
• 单一同位素质量: 381.20121899
• SMILES: C(=O)(N1C(CC(=O)NCc2nc(no2)COC)COCC1)N1CCCCC1
• Canonical SMILES: COCc1noc(n1)CNC(=O)CC1COCCN1C(=O)N1CCCCC1
• InChI: InChI=1S/C17H27N5O5/c1-25-12-14-19-16(27-20-14)10-18-15(23)9-13-11-26-8-7-22(13)17(24)21-5-3-2-4-6-21/h13H,2-12H2,1H3,(H,18,23)
• InChIKey: DPJRLMSLPUYWRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-[4-(piperidine-1-carbonyl)morpholin-3-yl]acetamide
• IUPAC传统名: N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-[4-(piperidine-1-carbonyl)morpholin-3-yl]acetamide
• 别名: N-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-2-[4-(1-piperidinylcarbonyl)-3-morpholinyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.648851
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.58974266
• LogD (pH = 7.4): -0.58974457
• Log P: -0.58974236
• 摩尔折射率: 96.7525 cm^3
• 极化性: 36.721615 Å^3
• 极化表面积: 110.03 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: 7
• 质子供体: 1
• Log P: -0.89
• LOG S: -2.53
• 极化表面积: 110.03 Å^2
• 可自由旋转的化学键: 6