1,3-dimethyl-5-{[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]methyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 622695
• 分子式: C18H18N4OS
• 平均质量: 338.42672
• 单一同位素质量: 338.12013222
• SMILES: c1(=O)n(c2c(n1C)ccc(Cn1c(c3c(ccs3)C)ncc1)c2)C
• Canonical SMILES: Cc1ccsc1c1nccn1Cc1ccc2c(c1)n(C)c(=O)n2C
• InChI: InChI=1S/C18H18N4OS/c1-12-6-9-24-16(12)17-19-7-8-22(17)11-13-4-5-14-15(10-13)21(3)18(23)20(14)2/h4-10H,11H2,1-3H3
• InChIKey: OETDMIUTSVJHAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-5-{[2-(3-methylthiophen-2-yl)-1H-imidazol-1-yl]methyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1,3-dimethyl-5-{[2-(3-methylthiophen-2-yl)imidazol-1-yl]methyl}-1,3-benzodiazol-2-one
• 别名: 1,3-dimethyl-5-{[2-(3-methyl-2-thienyl)-1H-imidazol-1-yl]methyl}-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.121102
• LogD (pH = 7.4): 3.3756292
• Log P: 3.380427
• 摩尔折射率: 105.7234 cm^3
• 极化性: 36.296696 Å^3
• 极化表面积: 41.37 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: 2
• 质子供体: 0
• Log P: 2.58
• LOG S: -3.87
• 极化表面积: 44.75 Å^2
• 可自由旋转的化学键: 3