N,2,2-trimethyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1-(thiophen-2-yl)cyclopropane-1-carboxamide

• ChemBase编号: 861077
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: C1(C(C1)(C)C)(C(=O)N(Cc1nc(no1)c1ncccc1)C)c1sccc1
• Canonical SMILES: CN(C(=O)C1(CC1(C)C)c1cccs1)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C19H20N4O2S/c1-18(2)12-19(18,14-8-6-10-26-14)17(24)23(3)11-15-21-16(22-25-15)13-7-4-5-9-20-13/h4-10H,11-12H2,1-3H3
• InChIKey: JDRIWFNLMKGCGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,2-trimethyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1-(thiophen-2-yl)cyclopropane-1-carboxamide
• IUPAC传统名: N,2,2-trimethyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1-(thiophen-2-yl)cyclopropane-1-carboxamide
• 别名: N,2,2-trimethyl-N-{[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}-1-(2-thienyl)cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.756236
• LogD (pH = 7.4): 3.756236
• Log P: 3.756236
• 摩尔折射率: 109.606 cm^3
• 极化性: 38.30305 Å^3
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.72
• LOG S: -4.21
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 5