2-(5-methylthiophen-2-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 451701
• 分子式: C12H13N3OS
• 平均质量: 247.31612
• 单一同位素质量: 247.07793305
• SMILES: c12nc([nH]c1CCCNC2=O)c1sc(cc1)C
• Canonical SMILES: Cc1ccc(s1)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C12H13N3OS/c1-7-4-5-9(17-7)11-14-8-3-2-6-13-12(16)10(8)15-11/h4-5H,2-3,6H2,1H3,(H,13,16)(H,14,15)
• InChIKey: VMCFSKVTRWDYAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-methylthiophen-2-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-(5-methylthiophen-2-yl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(5-methyl-2-thienyl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 8.170657
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.0101976
• LogD (pH = 7.4): 1.9521755
• Log P: 2.0112724
• 摩尔折射率: 77.6058 cm^3
• 极化性: 25.487295 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.5
• LOG S: -3.54
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 1