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

• ChemBase编号: 684375
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: n1c2c(c(NC(=O)C)cc(C(=O)NC3CCOC3)c2)n(c1)CCc1ncccc1
• Canonical SMILES: CC(=O)Nc1cc(cc2c1n(CCc1ccccn1)cn2)C(=O)NC1COCC1
• InChI: InChI=1S/C21H23N5O3/c1-14(27)24-19-11-15(21(28)25-17-6-9-29-12-17)10-18-20(19)26(13-23-18)8-5-16-4-2-3-7-22-16/h2-4,7,10-11,13,17H,5-6,8-9,12H2,1H3,(H,24,27)(H,25,28)
• InChIKey: KIRZOFCZBHFSSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.444544
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.19503719
• LogD (pH = 7.4): 0.5163337
• Log P: 0.52171844
• 摩尔折射率: 108.9463 cm^3
• 极化性: 41.91749 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: 1.12
• LOG S: -4.33
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 6