N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase编号: 357374
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1(c(ncc1)C)c1c(CNC(=O)CCN2OCCCC2)cccc1
• Canonical SMILES: O=C(NCc1ccccc1n1ccnc1C)CCN1CCCCO1
• InChI: InChI=1S/C18H24N4O2/c1-15-19-9-12-22(15)17-7-3-2-6-16(17)14-20-18(23)8-11-21-10-4-5-13-24-21/h2-3,6-7,9,12H,4-5,8,10-11,13-14H2,1H3,(H,20,23)
• InChIKey: BJUQRLQYUCKSAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC传统名: N-{[2-(2-methylimidazol-1-yl)phenyl]methyl}-3-(1,2-oxazinan-2-yl)propanamide
• 别名: N-[2-(2-methyl-1H-imidazol-1-yl)benzyl]-3-(1,2-oxazinan-2-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.657237
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -9.539915E-4
• LogD (pH = 7.4): 0.81785667
• Log P: 0.9514638
• 摩尔折射率: 102.9859 cm^3
• 极化性: 36.604813 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.39
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6