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

• ChemBase编号: 459654
• 分子式: C24H30N6O3
• 平均质量: 450.5334
• 单一同位素质量: 450.23793885
• SMILES: c1(c2c(ncn2CCOC)cc(NC(=O)C2CCCCC2)c1)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: COCCn1cnc2c1c(cc(c2)NC(=O)C1CCCCC1)C(=O)NCc1cnc(cn1)C
• InChI: InChI=1S/C24H30N6O3/c1-16-12-26-19(13-25-16)14-27-24(32)20-10-18(29-23(31)17-6-4-3-5-7-17)11-21-22(20)30(15-28-21)8-9-33-2/h10-13,15,17H,3-9,14H2,1-2H3,(H,27,32)(H,29,31)
• InChIKey: NGTLNDBPHIYNGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclohexaneamido-1-(2-methoxyethyl)-N-[(5-methylpyrazin-2-yl)methyl]-1H-1,3-benzodiazole-7-carboxamide
• IUPAC传统名: 6-cyclohexaneamido-3-(2-methoxyethyl)-N-[(5-methylpyrazin-2-yl)methyl]-1,3-benzodiazole-4-carboxamide
• 别名: 5-[(cyclohexylcarbonyl)amino]-1-(2-methoxyethyl)-N-[(5-methyl-2-pyrazinyl)methyl]-1H-benzimidazole-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.26263
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.2941768
• LogD (pH = 7.4): 1.362734
• Log P: 1.3637038
• 摩尔折射率: 125.3171 cm^3
• 极化性: 48.388912 Å^3
• 极化表面积: 111.03 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: 7
• 质子供体: 2
• Log P: 2.33
• LOG S: -6.0
• 极化表面积: 111.03 Å^2
• 可自由旋转的化学键: 7