N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-oxo-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 636555
• 分子式: C20H23N5O3S
• 平均质量: 413.49332
• 单一同位素质量: 413.15216062
• SMILES: c1(=O)n(c2c([nH]1)cc(C(=O)NCc1nc3n(c1)CCS3)cc2)[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)n1c(=O)[nH]c2c1ccc(c2)C(=O)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C20H23N5O3S/c26-15-4-2-14(3-5-15)25-17-6-1-12(9-16(17)23-19(25)28)18(27)21-10-13-11-24-7-8-29-20(24)22-13/h1,6,9,11,14-15,26H,2-5,7-8,10H2,(H,21,27)(H,23,28)/t14-,15-
• InChIKey: XOFOGNHDWBGORH-SHTZXODSSA-N

名称和登记号

名称

• IUPAC标准名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-oxo-1-[(1r,4r)-4-hydroxycyclohexyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-oxo-1-[(1r,4r)-4-hydroxycyclohexyl]-3H-1,3-benzodiazole-5-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-1-(trans-4-hydroxycyclohexyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.726567
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4276465
• LogD (pH = 7.4): 1.469126
• Log P: 1.469685
• 摩尔折射率: 112.1778 cm^3
• 极化性: 41.777622 Å^3
• 极化表面积: 99.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.36
• LOG S: -4.2
• 极化表面积: 104.94 Å^2
• 可自由旋转的化学键: 4