7-(2-methoxyacetamido)-N-[(5-methylpyrazin-2-yl)methyl]-1-(2-phenylethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 761277
• 分子式: C25H26N6O3
• 平均质量: 458.51234
• 单一同位素质量: 458.20663872
• SMILES: n1c2c(c(NC(=O)COC)cc(C(=O)NCc3ncc(nc3)C)c2)n(c1)CCc1ccccc1
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(CCc1ccccc1)cn2)C(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C25H26N6O3/c1-17-12-27-20(13-26-17)14-28-25(33)19-10-21-24(22(11-19)30-23(32)15-34-2)31(16-29-21)9-8-18-6-4-3-5-7-18/h3-7,10-13,16H,8-9,14-15H2,1-2H3,(H,28,33)(H,30,32)
• InChIKey: LCZXBDTYHLRWHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxyacetamido)-N-[(5-methylpyrazin-2-yl)methyl]-1-(2-phenylethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 7-(2-methoxyacetamido)-N-[(5-methylpyrazin-2-yl)methyl]-1-(2-phenylethyl)-1,3-benzodiazole-5-carboxamide
• 别名: 7-[(methoxyacetyl)amino]-N-[(5-methyl-2-pyrazinyl)methyl]-1-(2-phenylethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.524982
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0513105
• LogD (pH = 7.4): 1.1349475
• Log P: 1.1361899
• 摩尔折射率: 128.8924 cm^3
• 极化性: 49.421093 Å^3
• 极化表面积: 111.03 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: 7
• 质子供体: 2
• Log P: 2.26
• LOG S: -5.53
• 极化表面积: 111.03 Å^2
• 可自由旋转的化学键: 8