2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 706473
• 分子式: C17H16N4OS
• 平均质量: 324.40014
• 单一同位素质量: 324.10448215
• SMILES: c12nc(c3nc(sc3)c3cc(ccc3)C)[nH]c1CCCNC2=O
• Canonical SMILES: Cc1cccc(c1)c1scc(n1)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C17H16N4OS/c1-10-4-2-5-11(8-10)17-20-13(9-23-17)15-19-12-6-3-7-18-16(22)14(12)21-15/h2,4-5,8-9H,3,6-7H2,1H3,(H,18,22)(H,19,21)
• InChIKey: NZZWXJAKTUTMTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 7.6105485
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1680658
• LogD (pH = 7.4): 2.994299
• Log P: 3.1710982
• 摩尔折射率: 110.6388 cm^3
• 极化性: 34.873016 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.37
• LOG S: -4.91
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 2