N-{1-oxaspiro[4.4]nonan-3-yl}-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 372601
• 分子式: C16H18N2O2S2
• 平均质量: 334.45632
• 单一同位素质量: 334.08096983
• SMILES: c1(nc(sc1)c1sccc1)C(=O)NC1CC2(OC1)CCCC2
• Canonical SMILES: O=C(c1csc(n1)c1cccs1)NC1COC2(C1)CCCC2
• InChI: InChI=1S/C16H18N2O2S2/c19-14(12-10-22-15(18-12)13-4-3-7-21-13)17-11-8-16(20-9-11)5-1-2-6-16/h3-4,7,10-11H,1-2,5-6,8-9H2,(H,17,19)
• InChIKey: LNLWNKMTJSAJQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-oxaspiro[4.4]nonan-3-yl}-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{1-oxaspiro[4.4]nonan-3-yl}-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• 别名: N-1-oxaspiro[4.4]non-3-yl-2-(2-thienyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.788027
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0738204
• LogD (pH = 7.4): 3.0738206
• Log P: 3.0738206
• 摩尔折射率: 96.7739 cm^3
• 极化性: 33.908794 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -4.0
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 3