N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)oxolane-3-carboxamide

• ChemBase编号: 503916
• 分子式: C13H21N3O2
• 平均质量: 251.32474
• 单一同位素质量: 251.16337693
• SMILES: C(=O)(N(Cc1n(ccn1)C)C(C)C)C1COCC1
• Canonical SMILES: CC(N(C(=O)C1COCC1)Cc1nccn1C)C
• InChI: InChI=1S/C13H21N3O2/c1-10(2)16(8-12-14-5-6-15(12)3)13(17)11-4-7-18-9-11/h5-6,10-11H,4,7-9H2,1-3H3
• InChIKey: PZDVFZILXOLYOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-(propan-2-yl)oxolane-3-carboxamide
• IUPAC传统名: N-isopropyl-N-[(1-methylimidazol-2-yl)methyl]oxolane-3-carboxamide
• 别名: N-isopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]tetrahydrofuran-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.3229433
• LogD (pH = 7.4): 0.20797642
• Log P: 0.22563699
• 摩尔折射率: 69.2135 cm^3
• 极化性: 26.664022 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.3
• LOG S: -2.09
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4