5-acetamido-2-ethyl-N-[3-(morpholin-4-yl)propyl]-1-(pyridin-3-ylmethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 531638
• 分子式: C25H32N6O3
• 平均质量: 464.55998
• 单一同位素质量: 464.25358891
• SMILES: n1(c2c(C(=O)NCCCN3CCOCC3)cc(cc2nc1CC)NC(=O)C)Cc1cnccc1
• Canonical SMILES: CCc1nc2c(n1Cc1cccnc1)c(cc(c2)NC(=O)C)C(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C25H32N6O3/c1-3-23-29-22-15-20(28-18(2)32)14-21(24(22)31(23)17-19-6-4-7-26-16-19)25(33)27-8-5-9-30-10-12-34-13-11-30/h4,6-7,14-16H,3,5,8-13,17H2,1-2H3,(H,27,33)(H,28,32)
• InChIKey: GEIGTTOTUOSWIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetamido-2-ethyl-N-[3-(morpholin-4-yl)propyl]-1-(pyridin-3-ylmethyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-acetamido-2-ethyl-N-[3-(morpholin-4-yl)propyl]-3-(pyridin-3-ylmethyl)-1,3-benzodiazole-4-carboxamide
• 别名: 5-(acetylamino)-2-ethyl-N-[3-(4-morpholinyl)propyl]-1-(3-pyridinylmethyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.556121
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.81726193
• LogD (pH = 7.4): 0.8479995
• Log P: 0.9857119
• 摩尔折射率: 132.1856 cm^3
• 极化性: 50.802616 Å^3
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.17
• LOG S: -4.12
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 8