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

• ChemBase编号: 352957
• 分子式: C25H32N6O4
• 平均质量: 480.55938
• 单一同位素质量: 480.24850353
• SMILES: c1(n(c2c(C(=O)NCCCN3CCOCC3)cc(cc2n1)NC(=O)COC)CC)c1cnccc1
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NCCCN1CCOCC1)CC)c1cccnc1
• InChI: InChI=1S/C25H32N6O4/c1-3-31-23-20(25(33)27-8-5-9-30-10-12-35-13-11-30)14-19(28-22(32)17-34-2)15-21(23)29-24(31)18-6-4-7-26-16-18/h4,6-7,14-16H,3,5,8-13,17H2,1-2H3,(H,27,33)(H,28,32)
• InChIKey: UQPMOQNYDQQXED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.371353
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.8418258
• LogD (pH = 7.4): 0.51300114
• Log P: 0.6450948
• 摩尔折射率: 144.809 cm^3
• 极化性: 52.252266 Å^3
• 极化表面积: 110.61 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 1.95
• LOG S: -3.39
• 极化表面积: 110.61 Å^2
• 可自由旋转的化学键: 8