methyl 2-({[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}carbamoyl)benzoate

• ChemBase编号: 716542
• 分子式: C24H23N3O4
• 平均质量: 417.45712
• 单一同位素质量: 417.16885623
• SMILES: c1(nc(cnc1C)C)c1cc2c(OC(C2)CNC(=O)c2c(C(=O)OC)cccc2)cc1
• Canonical SMILES: COC(=O)c1ccccc1C(=O)NCC1Cc2c(O1)ccc(c2)c1nc(C)cnc1C
• InChI: InChI=1S/C24H23N3O4/c1-14-12-25-15(2)22(27-14)16-8-9-21-17(10-16)11-18(31-21)13-26-23(28)19-6-4-5-7-20(19)24(29)30-3/h4-10,12,18H,11,13H2,1-3H3,(H,26,28)
• InChIKey: WBWGIFJHFRODHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}carbamoyl)benzoate
• IUPAC传统名: methyl 2-({[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}carbamoyl)benzoate
• 别名: methyl 2-[({[5-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}amino)carbonyl]benzoate

理论计算性质

JChem

• Acid pKa: 13.742766
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6551816
• LogD (pH = 7.4): 2.6552148
• Log P: 2.6552155
• 摩尔折射率: 115.2238 cm^3
• 极化性: 45.328026 Å^3
• 极化表面积: 90.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.41
• LOG S: -6.66
• 极化表面积: 90.41 Å^2
• 可自由旋转的化学键: 5