methyl 2-{1-[1-ethyl-5-(2-methoxyacetamido)-2-(pyridin-3-yl)-1H-1,3-benzodiazol-7-yl]-N-methylformamido}acetate

• ChemBase编号: 328384
• 分子式: C22H25N5O5
• 平均质量: 439.4644
• 单一同位素质量: 439.18556893
• SMILES: c1(n(c2c(C(=O)N(CC(=O)OC)C)cc(cc2n1)NC(=O)COC)CC)c1cnccc1
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N(CC(=O)OC)C)CC)c1cccnc1
• InChI: InChI=1S/C22H25N5O5/c1-5-27-20-16(22(30)26(2)12-19(29)32-4)9-15(24-18(28)13-31-3)10-17(20)25-21(27)14-7-6-8-23-11-14/h6-11H,5,12-13H2,1-4H3,(H,24,28)
• InChIKey: APGUIRGTAVOPMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{1-[1-ethyl-5-(2-methoxyacetamido)-2-(pyridin-3-yl)-1H-1,3-benzodiazol-7-yl]-N-methylformamido}acetate
• IUPAC传统名: methyl 2-{1-[3-ethyl-6-(2-methoxyacetamido)-2-(pyridin-3-yl)-1,3-benzodiazol-4-yl]-N-methylformamido}acetate
• 别名: methyl N-{[1-ethyl-5-[(methoxyacetyl)amino]-2-(3-pyridinyl)-1H-benzimidazol-7-yl]carbonyl}-N-methylglycinate

理论计算性质

JChem

• Acid pKa: 12.372958
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6068212
• LogD (pH = 7.4): 0.63220704
• Log P: 0.63254446
• 摩尔折射率: 128.6004 cm^3
• 极化性: 46.01928 Å^3
• 极化表面积: 115.65 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.19
• LOG S: -4.04
• 极化表面积: 115.65 Å^2
• 可自由旋转的化学键: 6