5-acetamido-1-ethyl-2-(2-fluorophenyl)-N-[2-(pyridin-3-yloxy)propyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 557929
• 分子式: C26H26FN5O3
• 平均质量: 475.5147432
• 单一同位素质量: 475.20196794
• SMILES: c1(n(c2c(C(=O)NCC(Oc3cnccc3)C)cc(cc2n1)NC(=O)C)CC)c1c(F)cccc1
• Canonical SMILES: CCn1c(nc2c1c(cc(c2)NC(=O)C)C(=O)NCC(Oc1cccnc1)C)c1ccccc1F
• InChI: InChI=1S/C26H26FN5O3/c1-4-32-24-21(26(34)29-14-16(2)35-19-8-7-11-28-15-19)12-18(30-17(3)33)13-23(24)31-25(32)20-9-5-6-10-22(20)27/h5-13,15-16H,4,14H2,1-3H3,(H,29,34)(H,30,33)
• InChIKey: YADSABIWNNYZPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetamido-1-ethyl-2-(2-fluorophenyl)-N-[2-(pyridin-3-yloxy)propyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-acetamido-3-ethyl-2-(2-fluorophenyl)-N-[2-(pyridin-3-yloxy)propyl]-1,3-benzodiazole-4-carboxamide
• 别名: 5-(acetylamino)-1-ethyl-2-(2-fluorophenyl)-N-[2-(3-pyridinyloxy)propyl]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.54872
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.0853996
• LogD (pH = 7.4): 3.1613803
• Log P: 3.162439
• 摩尔折射率: 141.584 cm^3
• 极化性: 50.787205 Å^3
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 4.58
• LOG S: -6.33
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 7