N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methyl-1H-1,3-benzodiazole-6-carboxamide

• ChemBase编号: 364607
• 分子式: C24H23N5O2
• 平均质量: 413.47172
• 单一同位素质量: 413.185175
• SMILES: n1c([nH]c2c1ccc(C(=O)NCC1Oc3c(cc(c4nc(cnc4C)C)cc3)C1)c2)C
• Canonical SMILES: Cc1cnc(c(n1)c1ccc2c(c1)CC(O2)CNC(=O)c1ccc2c(c1)[nH]c(n2)C)C
• InChI: InChI=1S/C24H23N5O2/c1-13-11-25-14(2)23(27-13)16-5-7-22-18(8-16)9-19(31-22)12-26-24(30)17-4-6-20-21(10-17)29-15(3)28-20/h4-8,10-11,19H,9,12H2,1-3H3,(H,26,30)(H,28,29)
• InChIKey: MCXBIUDDBOFWJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methyl-1H-1,3-benzodiazole-6-carboxamide
• IUPAC传统名: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methyl-3H-1,3-benzodiazole-5-carboxamide
• 别名: N-{[5-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methyl-1H-benzimidazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 11.379306
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4808238
• LogD (pH = 7.4): 2.044192
• Log P: 2.0610614
• 摩尔折射率: 116.5497 cm^3
• 极化性: 47.008476 Å^3
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.64
• LOG S: -6.98
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 4