2-methoxy-N-[1-methyl-2-(pyridin-3-yl)-5-[2-(1,3-thiazol-2-yl)piperidine-1-carbonyl]-1H-1,3-benzodiazol-7-yl]acetamide

• ChemBase编号: 528763
• 分子式: C25H26N6O3S
• 平均质量: 490.57734
• 单一同位素质量: 490.17870972
• SMILES: c1(n(c2c(n1)cc(C(=O)N1C(c3nccs3)CCCC1)cc2NC(=O)COC)C)c1cnccc1
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(C)c(n2)c1cccnc1)C(=O)N1CCCCC1c1nccs1
• InChI: InChI=1S/C25H26N6O3S/c1-30-22-18(28-21(32)15-34-2)12-17(13-19(22)29-23(30)16-6-5-8-26-14-16)25(33)31-10-4-3-7-20(31)24-27-9-11-35-24/h5-6,8-9,11-14,20H,3-4,7,10,15H2,1-2H3,(H,28,32)
• InChIKey: HZNBBVCCUMAYJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[1-methyl-2-(pyridin-3-yl)-5-[2-(1,3-thiazol-2-yl)piperidine-1-carbonyl]-1H-1,3-benzodiazol-7-yl]acetamide
• IUPAC传统名: 2-methoxy-N-[3-methyl-2-(pyridin-3-yl)-6-[2-(1,3-thiazol-2-yl)piperidine-1-carbonyl]-1,3-benzodiazol-4-yl]acetamide
• 别名: 2-methoxy-N-(1-methyl-2-(3-pyridinyl)-5-{[2-(1,3-thiazol-2-yl)-1-piperidinyl]carbonyl}-1H-benzimidazol-7-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.536675
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1417701
• LogD (pH = 7.4): 2.1702094
• Log P: 2.170614
• 摩尔折射率: 144.0334 cm^3
• 极化性: 51.882893 Å^3
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.05
• LOG S: -5.37
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 5