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

• ChemBase编号: 829459
• 分子式: C23H23N3O2S
• 平均质量: 405.51262
• 单一同位素质量: 405.15109799
• SMILES: c1(C(=O)NCC2Oc3c(cc(c4nc(cnc4C)C)cc3)C2)c(SC)cccc1
• Canonical SMILES: CSc1ccccc1C(=O)NCC1Cc2c(O1)ccc(c2)c1nc(C)cnc1C
• InChI: InChI=1S/C23H23N3O2S/c1-14-12-24-15(2)22(26-14)16-8-9-20-17(10-16)11-18(28-20)13-25-23(27)19-6-4-5-7-21(19)29-3/h4-10,12,18H,11,13H2,1-3H3,(H,25,27)
• InChIKey: CYNBMNBZSSZESU-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-(methylsulfanyl)benzamide
• IUPAC传统名: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(methylsulfanyl)benzamide
• 别名: N-{[5-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(methylthio)benzamide

理论计算性质

JChem

• Acid pKa: 14.415285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2799218
• LogD (pH = 7.4): 3.2799551
• Log P: 3.2799556
• 摩尔折射率: 115.9574 cm^3
• 极化性: 45.80955 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: 3.3
• LOG S: -6.82
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4