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

• ChemBase编号: 360985
• 分子式: C24H25N3O2
• 平均质量: 387.4742
• 单一同位素质量: 387.19467706
• SMILES: c1(nc(cnc1C)C)c1cc2c(OC(C2)CNC(=O)Cc2cc(ccc2)C)cc1
• Canonical SMILES: O=C(Cc1cccc(c1)C)NCC1Oc2c(C1)cc(cc2)c1nc(C)cnc1C
• InChI: InChI=1S/C24H25N3O2/c1-15-5-4-6-18(9-15)10-23(28)26-14-21-12-20-11-19(7-8-22(20)29-21)24-17(3)25-13-16(2)27-24/h4-9,11,13,21H,10,12,14H2,1-3H3,(H,26,28)
• InChIKey: NBMCUTAAHLRQLN-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-(3-methylphenyl)acetamide
• IUPAC传统名: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3-methylphenyl)acetamide
• 别名: N-{[5-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(3-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.240732
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1452916
• LogD (pH = 7.4): 3.145325
• Log P: 3.1453252
• 摩尔折射率: 112.2911 cm^3
• 极化性: 44.756165 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.86
• LOG S: -6.52
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 5