2-benzyl-5-formamido-1-methyl-N-[2-(pyridin-3-yloxy)propyl]-1H-1,3-benzodiazole-7-carboxamide

• ChemBase编号: 470420
• 分子式: C25H25N5O3
• 平均质量: 443.4977
• 单一同位素质量: 443.19573969
• SMILES: c1(nc2c(c(C(=O)NCC(Oc3cnccc3)C)cc(c2)NC=O)n1C)Cc1ccccc1
• Canonical SMILES: O=CNc1cc2nc(n(c2c(c1)C(=O)NCC(Oc1cccnc1)C)C)Cc1ccccc1
• InChI: InChI=1S/C25H25N5O3/c1-17(33-20-9-6-10-26-15-20)14-27-25(32)21-12-19(28-16-31)13-22-24(21)30(2)23(29-22)11-18-7-4-3-5-8-18/h3-10,12-13,15-17H,11,14H2,1-2H3,(H,27,32)(H,28,31)
• InChIKey: WEIRLZZRKXSJNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-benzyl-5-formamido-1-methyl-N-[2-(pyridin-3-yloxy)propyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 2-benzyl-6-formamido-3-methyl-N-[2-(pyridin-3-yloxy)propyl]-1,3-benzodiazole-4-carboxamide
• 别名: 2-benzyl-5-(formylamino)-1-methyl-N-[2-(3-pyridinyloxy)propyl]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.156985
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.368384
• LogD (pH = 7.4): 2.544322
• Log P: 2.5468647
• 摩尔折射率: 126.1895 cm^3
• 极化性: 48.53267 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: 3.78
• LOG S: -5.57
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 8