3-{[3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl}-N-methyl-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 442601
• 分子式: C16H23N5O3S
• 平均质量: 365.45052
• 单一同位素质量: 365.15216062
• SMILES: c1(nc(no1)CN1CC(N(Cc2cscc2)CC1)CCO)C(=O)NC
• Canonical SMILES: OCCC1CN(CCN1Cc1cscc1)Cc1noc(n1)C(=O)NC
• InChI: InChI=1S/C16H23N5O3S/c1-17-15(23)16-18-14(19-24-16)10-20-4-5-21(13(9-20)2-6-22)8-12-3-7-25-11-12/h3,7,11,13,22H,2,4-6,8-10H2,1H3,(H,17,23)
• InChIKey: CKCBCUGMSJCMNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl}-N-methyl-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: 3-{[3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl}-N-methyl-1,2,4-oxadiazole-5-carboxamide
• 别名: 3-{[3-(2-hydroxyethyl)-4-(3-thienylmethyl)-1-piperazinyl]methyl}-N-methyl-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.611417
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.6873072
• LogD (pH = 7.4): -0.03456715
• Log P: 0.3361523
• 摩尔折射率: 96.7762 cm^3
• 极化性: 36.14147 Å^3
• 极化表面积: 94.73 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: 2
• Log P: -0.45
• LOG S: -2.79
• 极化表面积: 94.73 Å^2
• 可自由旋转的化学键: 7