1-(methoxymethyl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]cyclobutane-1-carboxamide

• ChemBase编号: 466140
• 分子式: C12H19N3O3
• 平均质量: 253.29756
• 单一同位素质量: 253.14264148
• SMILES: c1(nonc1C)CN(C(=O)C1(COC)CCC1)C
• Canonical SMILES: COCC1(CCC1)C(=O)N(Cc1nonc1C)C
• InChI: InChI=1S/C12H19N3O3/c1-9-10(14-18-13-9)7-15(2)11(16)12(8-17-3)5-4-6-12/h4-8H2,1-3H3
• InChIKey: HXJTWEZYEFOOQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(methoxymethyl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]cyclobutane-1-carboxamide
• IUPAC传统名: 1-(methoxymethyl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]cyclobutane-1-carboxamide
• 别名: 1-(methoxymethyl)-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]cyclobutanecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.08595873
• LogD (pH = 7.4): 0.085958794
• Log P: 0.085958794
• 摩尔折射率: 66.3389 cm^3
• 极化性: 25.033482 Å^3
• 极化表面积: 68.46 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: 0.48
• LOG S: -1.46
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 5