N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N,2,2-trimethyl-1-(thiophen-2-yl)cyclopropane-1-carboxamide

• ChemBase编号: 722985
• 分子式: C17H22N2O2S
• 平均质量: 318.43378
• 单一同位素质量: 318.14019895
• SMILES: C1(C(C1)(C)C)(C(=O)N(Cc1c(onc1C)C)C)c1sccc1
• Canonical SMILES: CN(C(=O)C1(CC1(C)C)c1cccs1)Cc1c(C)noc1C
• InChI: InChI=1S/C17H22N2O2S/c1-11-13(12(2)21-18-11)9-19(5)15(20)17(10-16(17,3)4)14-7-6-8-22-14/h6-8H,9-10H2,1-5H3
• InChIKey: IOWMKMIMFKZZNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N,2,2-trimethyl-1-(thiophen-2-yl)cyclopropane-1-carboxamide
• IUPAC传统名: N-[(dimethyl-1,2-oxazol-4-yl)methyl]-N,2,2-trimethyl-1-(thiophen-2-yl)cyclopropane-1-carboxamide
• 别名: N-[(3,5-dimethylisoxazol-4-yl)methyl]-N,2,2-trimethyl-1-(2-thienyl)cyclopropanecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8065333
• LogD (pH = 7.4): 2.8065753
• Log P: 2.806576
• 摩尔折射率: 87.9639 cm^3
• 极化性: 33.309864 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.52
• LOG S: -3.67
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 4