N-(1H-imidazol-2-ylmethyl)-N-methyl-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase编号: 313778
• 分子式: C12H20N4O2
• 平均质量: 252.3128
• 单一同位素质量: 252.1586259
• SMILES: C(=O)(CCN1OCCCC1)N(Cc1ncc[nH]1)C
• Canonical SMILES: O=C(N(Cc1ncc[nH]1)C)CCN1CCCCO1
• InChI: InChI=1S/C12H20N4O2/c1-15(10-11-13-5-6-14-11)12(17)4-8-16-7-2-3-9-18-16/h5-6H,2-4,7-10H2,1H3,(H,13,14)
• InChIKey: ZKUBWPFYSCZWSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-N-methyl-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-N-methyl-3-(1,2-oxazinan-2-yl)propanamide
• 别名: N-(1H-imidazol-2-ylmethyl)-N-methyl-3-(1,2-oxazinan-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 12.607375
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3875666
• LogD (pH = 7.4): -0.781125
• Log P: -0.75639296
• 摩尔折射率: 67.7753 cm^3
• 极化性: 26.437128 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: -1.16
• LOG S: -1.36
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5