N-[2-(3-hydroxypiperidin-1-yl)ethyl]-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 575058
• 分子式: C19H25N3O4S
• 平均质量: 391.4845
• 单一同位素质量: 391.1565773
• SMILES: c1(noc(c1)COc1c(SC)cccc1)C(=O)NCCN1CC(O)CCC1
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)NCCN1CCCC(C1)O
• InChI: InChI=1S/C19H25N3O4S/c1-27-18-7-3-2-6-17(18)25-13-15-11-16(21-26-15)19(24)20-8-10-22-9-4-5-14(23)12-22/h2-3,6-7,11,14,23H,4-5,8-10,12-13H2,1H3,(H,20,24)
• InChIKey: PKQJCDJVCBDRSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.164383
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.24956828
• LogD (pH = 7.4): 1.3728156
• Log P: 1.707085
• 摩尔折射率: 106.3379 cm^3
• 极化性: 40.49526 Å^3
• 极化表面积: 87.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.81
• 极化表面积: 87.83 Å^2
• 可自由旋转的化学键: 7