N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 840758
• 分子式: C20H27N3O4S
• 平均质量: 405.51108
• 单一同位素质量: 405.17222736
• SMILES: c1(noc(c1)COc1c(SC)cccc1)C(=O)NCCN1C(CO)CCCC1
• Canonical SMILES: OCC1CCCCN1CCNC(=O)c1noc(c1)COc1ccccc1SC
• InChI: InChI=1S/C20H27N3O4S/c1-28-19-8-3-2-7-18(19)26-14-16-12-17(22-27-16)20(25)21-9-11-23-10-5-4-6-15(23)13-24/h2-3,7-8,12,15,24H,4-6,9-11,13-14H2,1H3,(H,21,25)
• InChIKey: RATYULYSXFFSRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-{2-[2-(hydroxymethyl)piperidin-1-yl]ethyl}-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide
• 别名: N-{2-[2-(hydroxymethyl)-1-piperidinyl]ethyl}-5-{[2-(methylthio)phenoxy]methyl}-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.164724
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.065306336
• LogD (pH = 7.4): 1.6501832
• Log P: 2.1516538
• 摩尔折射率: 110.9389 cm^3
• 极化性: 42.330425 Å^3
• 极化表面积: 87.83 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.55
• LOG S: -3.94
• 极化表面积: 87.83 Å^2
• 可自由旋转的化学键: 8