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

• ChemBase编号: 723824
• 分子式: C14H23N3O2
• 平均质量: 265.35132
• 单一同位素质量: 265.17902699
• SMILES: c1(CN(C(=O)C2OCCCC2)C(C)C)n(ccn1)C
• Canonical SMILES: CC(N(C(=O)C1CCCCO1)Cc1nccn1C)C
• InChI: InChI=1S/C14H23N3O2/c1-11(2)17(10-13-15-7-8-16(13)3)14(18)12-6-4-5-9-19-12/h7-8,11-12H,4-6,9-10H2,1-3H3
• InChIKey: HYFCWGREYVUYLS-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)oxane-2-carboxamide
• IUPAC传统名: N-isopropyl-N-[(1-methylimidazol-2-yl)methyl]oxane-2-carboxamide
• 别名: N-isopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]tetrahydro-2H-pyran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 19.930372
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.4329302
• LogD (pH = 7.4): 0.9638339
• Log P: 0.9814933
• 摩尔折射率: 73.5585 cm^3
• 极化性: 28.500317 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: 0.34
• LOG S: -2.74
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4