5-acetamido-2-ethyl-N-(oxolan-3-yl)-1-(pyridin-3-ylmethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 573497
• 分子式: C22H25N5O3
• 平均质量: 407.4656
• 单一同位素质量: 407.19573969
• SMILES: n1(c2c(C(=O)NC3CCOC3)cc(cc2nc1CC)NC(=O)C)Cc1cnccc1
• Canonical SMILES: CCc1nc2c(n1Cc1cccnc1)c(cc(c2)NC(=O)C)C(=O)NC1COCC1
• InChI: InChI=1S/C22H25N5O3/c1-3-20-26-19-10-17(24-14(2)28)9-18(22(29)25-16-6-8-30-13-16)21(19)27(20)12-15-5-4-7-23-11-15/h4-5,7,9-11,16H,3,6,8,12-13H2,1-2H3,(H,24,28)(H,25,29)
• InChIKey: CSTWEBPUJKIKMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetamido-2-ethyl-N-(oxolan-3-yl)-1-(pyridin-3-ylmethyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-acetamido-2-ethyl-N-(oxolan-3-yl)-3-(pyridin-3-ylmethyl)-1,3-benzodiazole-4-carboxamide
• 别名: 5-(acetylamino)-2-ethyl-1-(3-pyridinylmethyl)-N-(tetrahydro-3-furanyl)-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.560578
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6824753
• LogD (pH = 7.4): 1.0213292
• Log P: 1.0268344
• 摩尔折射率: 113.8367 cm^3
• 极化性: 43.75391 Å^3
• 极化表面积: 98.14 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: 6
• 质子供体: 2
• Log P: 1.59
• LOG S: -4.69
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 5