1-benzyl-5-acetamido-2-methyl-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 336805
• 分子式: C28H35N5O3
• 平均质量: 489.6092
• 单一同位素质量: 489.27399001
• SMILES: n1(c2c(C(=O)NCC3(N4CCOCC4)CCCC3)cc(cc2nc1C)NC(=O)C)Cc1ccccc1
• Canonical SMILES: CC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NCC1(CCCC1)N1CCOCC1)Cc1ccccc1)C
• InChI: InChI=1S/C28H35N5O3/c1-20-30-25-17-23(31-21(2)34)16-24(26(25)33(20)18-22-8-4-3-5-9-22)27(35)29-19-28(10-6-7-11-28)32-12-14-36-15-13-32/h3-5,8-9,16-17H,6-7,10-15,18-19H2,1-2H3,(H,29,35)(H,31,34)
• InChIKey: REKNZSDMPRDAMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-5-acetamido-2-methyl-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 3-benzyl-6-acetamido-2-methyl-N-{[1-(morpholin-4-yl)cyclopentyl]methyl}-1,3-benzodiazole-4-carboxamide
• 别名: 5-(acetylamino)-1-benzyl-2-methyl-N-{[1-(4-morpholinyl)cyclopentyl]methyl}-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Log P: 2.7213593
• 摩尔折射率: 141.153 cm^3
• 极化性: 54.656506 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.554392
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8820895
• LogD (pH = 7.4): 2.533383

Provided by Chembridge

• Log P: 4.3
• LOG S: -5.19
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 2