5-cyclohexaneamido-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1-(2-methoxyethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 762566
• 分子式: C24H30N6O3S
• 平均质量: 482.5984
• 单一同位素质量: 482.21000985
• SMILES: c1(c2c(ncn2CCOC)cc(NC(=O)C2CCCCC2)c1)C(=O)NCc1nc2n(c1)CCS2
• Canonical SMILES: COCCn1cnc2c1c(cc(c2)NC(=O)C1CCCCC1)C(=O)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C24H30N6O3S/c1-33-9-7-30-15-26-20-12-17(27-22(31)16-5-3-2-4-6-16)11-19(21(20)30)23(32)25-13-18-14-29-8-10-34-24(29)28-18/h11-12,14-16H,2-10,13H2,1H3,(H,25,32)(H,27,31)
• InChIKey: MTLFTVJHSUDTHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclohexaneamido-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-1-(2-methoxyethyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-cyclohexaneamido-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-3-(2-methoxyethyl)-1,3-benzodiazole-4-carboxamide
• 别名: 5-[(cyclohexylcarbonyl)amino]-N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1-(2-methoxyethyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.263494
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.54264
• LogD (pH = 7.4): 2.6526146
• Log P: 2.6541414
• 摩尔折射率: 133.3573 cm^3
• 极化性: 51.177475 Å^3
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.76
• LOG S: -6.73
• 极化表面积: 103.07 Å^2
• 可自由旋转的化学键: 7