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

• ChemBase编号: 375021
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: c1(nc(cnc1C)C)c1cc2c(OC(C2)CNC(=O)c2cc(ccc2)C)cc1
• Canonical SMILES: Cc1cccc(c1)C(=O)NCC1Oc2c(C1)cc(cc2)c1nc(C)cnc1C
• InChI: InChI=1S/C23H23N3O2/c1-14-5-4-6-18(9-14)23(27)25-13-20-11-19-10-17(7-8-21(19)28-20)22-16(3)24-12-15(2)26-22/h4-10,12,20H,11,13H2,1-3H3,(H,25,27)
• InChIKey: AYPSSJMYJBOBSF-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}-3-methylbenzamide
• IUPAC传统名: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methylbenzamide
• 别名: N-{[5-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.048794
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1651258
• LogD (pH = 7.4): 3.1651595
• Log P: 3.16516
• 摩尔折射率: 108.2397 cm^3
• 极化性: 42.68953 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: 3.87
• LOG S: -6.79
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4