5-benzamido-1-cyclopentyl-N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 341527
• 分子式: C27H26N6O2S
• 平均质量: 498.59934
• 单一同位素质量: 498.1837951
• SMILES: c1(c2n(cnc2cc(NC(=O)c2ccccc2)c1)C1CCCC1)C(=O)NCCc1nc2n(c1)ccs2
• Canonical SMILES: O=C(c1cc(NC(=O)c2ccccc2)cc2c1n(cn2)C1CCCC1)NCCc1cn2c(n1)scc2
• InChI: InChI=1S/C27H26N6O2S/c34-25(18-6-2-1-3-7-18)30-20-14-22(24-23(15-20)29-17-33(24)21-8-4-5-9-21)26(35)28-11-10-19-16-32-12-13-36-27(32)31-19/h1-3,6-7,12-17,21H,4-5,8-11H2,(H,28,35)(H,30,34)
• InChIKey: MMMVHSWJDADYCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzamido-1-cyclopentyl-N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-benzamido-3-cyclopentyl-N-(2-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-1,3-benzodiazole-4-carboxamide
• 别名: 5-(benzoylamino)-1-cyclopentyl-N-(2-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 12.6154785
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7810829
• LogD (pH = 7.4): 3.8658698
• Log P: 3.8670459
• 摩尔折射率: 152.0312 cm^3
• 极化性: 53.406406 Å^3
• 极化表面积: 93.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.38
• LOG S: -8.17
• 极化表面积: 93.32 Å^2
• 可自由旋转的化学键: 7