1-(methoxymethyl)-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]cyclobutane-1-carboxamide

• ChemBase编号: 501575
• 分子式: C13H20N2O2S
• 平均质量: 268.3751
• 单一同位素质量: 268.12454889
• SMILES: C(=O)(N(C(c1nccs1)C)C)C1(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)N(C(c1nccs1)C)C
• InChI: InChI=1S/C13H20N2O2S/c1-10(11-14-7-8-18-11)15(2)12(16)13(9-17-3)5-4-6-13/h7-8,10H,4-6,9H2,1-3H3
• InChIKey: SQHOJXOADSZFBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]cyclobutane-1-carboxamide
• IUPAC传统名: 1-(methoxymethyl)-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]cyclobutane-1-carboxamide
• 别名: 1-(methoxymethyl)-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]cyclobutanecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5848275
• LogD (pH = 7.4): 1.5849928
• Log P: 1.5849949
• 摩尔折射率: 70.9283 cm^3
• 极化性: 27.722925 Å^3
• 极化表面积: 42.43 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: 3
• 质子供体: 0
• Log P: 0.89
• LOG S: -1.92
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5