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

• ChemBase编号: 846452
• 分子式: C13H20N2O3
• 平均质量: 252.3095
• 单一同位素质量: 252.14739251
• SMILES: C(=O)(N(C(c1nocc1)C)C)C1(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)N(C(c1ccon1)C)C
• InChI: InChI=1S/C13H20N2O3/c1-10(11-5-8-18-14-11)15(2)12(16)13(9-17-3)6-4-7-13/h5,8,10H,4,6-7,9H2,1-3H3
• InChIKey: YJQDPVKHFXQJQY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2990527
• LogD (pH = 7.4): 1.299053
• Log P: 1.299053
• 摩尔折射率: 67.3127 cm^3
• 极化性: 25.935877 Å^3
• 极化表面积: 55.57 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: 4
• 质子供体: 0
• Log P: 0.53
• LOG S: -1.49
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5