N-[2-(1H-imidazol-1-yl)ethyl]-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase编号: 844902
• 分子式: C12H19N3O2
• 平均质量: 237.29816
• 单一同位素质量: 237.14772686
• SMILES: C1(C(=O)NCCn2cncc2)(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)NCCn1cncc1
• InChI: InChI=1S/C12H19N3O2/c1-17-9-12(3-2-4-12)11(16)14-6-8-15-7-5-13-10-15/h5,7,10H,2-4,6,8-9H2,1H3,(H,14,16)
• InChIKey: RACBAOBXHWVMBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-1-yl)ethyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC传统名: N-[2-(imidazol-1-yl)ethyl]-1-(methoxymethyl)cyclobutane-1-carboxamide
• 别名: N-[2-(1H-imidazol-1-yl)ethyl]-1-(methoxymethyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.467933
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.2886737
• LogD (pH = 7.4): 0.17566279
• Log P: 0.24304919
• 摩尔折射率: 64.3302 cm^3
• 极化性: 24.908873 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 0.29
• LOG S: -2.49
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 6