N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}oxolane-3-carboxamide

• ChemBase编号: 504473
• 分子式: C13H19N3O2
• 平均质量: 249.30886
• 单一同位素质量: 249.14772686
• SMILES: C1(CC1)(Cn1cncc1)CNC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)NCC1(CC1)Cn1cncc1
• InChI: InChI=1S/C13H19N3O2/c17-12(11-1-6-18-7-11)15-8-13(2-3-13)9-16-5-4-14-10-16/h4-5,10-11H,1-3,6-9H2,(H,15,17)
• InChIKey: WMFKEWPSELALRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}oxolane-3-carboxamide
• IUPAC传统名: N-{[1-(imidazol-1-ylmethyl)cyclopropyl]methyl}oxolane-3-carboxamide
• 别名: N-{[1-(1H-imidazol-1-ylmethyl)cyclopropyl]methyl}tetrahydrofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.495648
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.73177236
• LogD (pH = 7.4): -0.26752248
• Log P: -0.19943178
• 摩尔折射率: 67.1213 cm^3
• 极化性: 26.024658 Å^3
• 极化表面积: 56.15 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: 1
• Log P: -1.04
• LOG S: -1.44
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5