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

• ChemBase编号: 418082
• 分子式: C19H19N5O2S
• 平均质量: 381.45146
• 单一同位素质量: 381.12594587
• SMILES: c12nc(c3nc4n(c3)CCS4)[nH]c1CC(c1cc(OC)ccc1)CNC2=O
• Canonical SMILES: COc1cccc(c1)C1CNC(=O)c2c(C1)[nH]c(n2)c1cn2c(n1)SCC2
• InChI: InChI=1S/C19H19N5O2S/c1-26-13-4-2-3-11(7-13)12-8-14-16(18(25)20-9-12)23-17(21-14)15-10-24-5-6-27-19(24)22-15/h2-4,7,10,12H,5-6,8-9H2,1H3,(H,20,25)(H,21,23)
• InChIKey: CUDWTIPXLYCVLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.156806
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.297519
• LogD (pH = 7.4): 2.2408023
• Log P: 2.3016822
• 摩尔折射率: 114.6353 cm^3
• 极化性: 39.855927 Å^3
• 极化表面积: 84.83 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: 4
• 质子供体: 2
• Log P: 2.15
• LOG S: -5.36
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 3