N-cyclopentyl-N-[(5-methylthiophen-2-yl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 576577
• 分子式: C21H22N2O2S
• 平均质量: 366.47658
• 单一同位素质量: 366.14019895
• SMILES: c1(C(=O)N(Cc2sc(cc2)C)C2CCCC2)noc(c1)c1ccccc1
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)c1noc(c1)c1ccccc1)C1CCCC1
• InChI: InChI=1S/C21H22N2O2S/c1-15-11-12-18(26-15)14-23(17-9-5-6-10-17)21(24)19-13-20(25-22-19)16-7-3-2-4-8-16/h2-4,7-8,11-13,17H,5-6,9-10,14H2,1H3
• InChIKey: LGWPQFCSZWVRBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N-[(5-methylthiophen-2-yl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-cyclopentyl-N-[(5-methylthiophen-2-yl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide
• 别名: N-cyclopentyl-N-[(5-methyl-2-thienyl)methyl]-5-phenyl-3-isoxazolecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 5.2267776
• LogD (pH = 7.4): 5.2267776
• Log P: 5.2267776
• 摩尔折射率: 103.9855 cm^3
• 极化性: 40.432262 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.61
• LOG S: -4.96
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 5