N-{[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,2,3,3-tetramethylcyclopropane-1-carboxamide

• ChemBase编号: 375294
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: C1(C(C1C(=O)NCC1Oc2c(c3nc(cnc3C)C)cccc2C1)(C)C)(C)C
• Canonical SMILES: O=C(C1C(C1(C)C)(C)C)NCC1Cc2c(O1)c(ccc2)c1nc(C)cnc1C
• InChI: InChI=1S/C23H29N3O2/c1-13-11-24-14(2)18(26-13)17-9-7-8-15-10-16(28-19(15)17)12-25-21(27)20-22(3,4)23(20,5)6/h7-9,11,16,20H,10,12H2,1-6H3,(H,25,27)
• InChIKey: PPCUWLHGFUWBAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,2,3,3-tetramethylcyclopropane-1-carboxamide
• IUPAC传统名: N-{[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,2,3,3-tetramethylcyclopropane-1-carboxamide
• 别名: N-{[7-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,2,3,3-tetramethylcyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.492024
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7514749
• LogD (pH = 7.4): 2.7514925
• Log P: 2.7514927
• 摩尔折射率: 107.9746 cm^3
• 极化性: 43.712955 Å^3
• 极化表面积: 64.11 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: 4
• 质子供体: 1
• Log P: 4.6
• LOG S: -5.8
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4