3-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carbonyl}-N-(thiophen-2-ylmethyl)aniline

• ChemBase编号: 594395
• 分子式: C20H23N5O2S
• 平均质量: 397.49392
• 单一同位素质量: 397.157246
• SMILES: n1c(noc1C)CN1CCN(C(=O)c2cc(NCc3sccc3)ccc2)CC1
• Canonical SMILES: Cc1onc(n1)CN1CCN(CC1)C(=O)c1cccc(c1)NCc1cccs1
• InChI: InChI=1S/C20H23N5O2S/c1-15-22-19(23-27-15)14-24-7-9-25(10-8-24)20(26)16-4-2-5-17(12-16)21-13-18-6-3-11-28-18/h2-6,11-12,21H,7-10,13-14H2,1H3
• InChIKey: HQTYFWLBFGMLAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carbonyl}-N-(thiophen-2-ylmethyl)aniline
• IUPAC传统名: 3-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine-1-carbonyl}-N-(thiophen-2-ylmethyl)aniline
• 别名: 3-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}carbonyl)-N-(2-thienylmethyl)aniline

理论计算性质

JChem

• Acid pKa: 19.248116
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4442105
• LogD (pH = 7.4): 2.4673004
• Log P: 2.4676025
• 摩尔折射率: 111.8563 cm^3
• 极化性: 40.889492 Å^3
• 极化表面积: 74.5 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: 5
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.85
• 极化表面积: 74.5 Å^2
• 可自由旋转的化学键: 6