3-{2-[2-(2-methyl-1-benzothiophen-3-yl)-1H-imidazol-1-yl]ethyl}-1,3-oxazolidin-2-one

• ChemBase编号: 835292
• 分子式: C17H17N3O2S
• 平均质量: 327.40078
• 单一同位素质量: 327.1041478
• SMILES: c1(c2n(ccn2)CCN2C(=O)OCC2)c(sc2c1cccc2)C
• Canonical SMILES: O=C1OCCN1CCn1ccnc1c1c(C)sc2c1cccc2
• InChI: InChI=1S/C17H17N3O2S/c1-12-15(13-4-2-3-5-14(13)23-12)16-18-6-7-19(16)8-9-20-10-11-22-17(20)21/h2-7H,8-11H2,1H3
• InChIKey: OXRIBJHBOSVUGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(2-methyl-1-benzothiophen-3-yl)-1H-imidazol-1-yl]ethyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{2-[2-(2-methyl-1-benzothiophen-3-yl)imidazol-1-yl]ethyl}-1,3-oxazolidin-2-one
• 别名: 3-{2-[2-(2-methyl-1-benzothien-3-yl)-1H-imidazol-1-yl]ethyl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8556242
• LogD (pH = 7.4): 3.3060136
• Log P: 3.3184128
• 摩尔折射率: 99.3524 cm^3
• 极化性: 35.717808 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.83
• LOG S: -4.86
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 4