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

• ChemBase编号: 552792
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: n1c(oc(n1)CN(C(=O)C1(COC)CCC1)C)c1ccccc1
• Canonical SMILES: COCC1(CCC1)C(=O)N(Cc1nnc(o1)c1ccccc1)C
• InChI: InChI=1S/C17H21N3O3/c1-20(16(21)17(12-22-2)9-6-10-17)11-14-18-19-15(23-14)13-7-4-3-5-8-13/h3-5,7-8H,6,9-12H2,1-2H3
• InChIKey: UXPSAFMRMPHGFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3636478
• LogD (pH = 7.4): 1.3636479
• Log P: 1.3636479
• 摩尔折射率: 97.2532 cm^3
• 极化性: 33.470222 Å^3
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.64
• LOG S: -2.04
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6