N-{[5-chloro-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetamide

• ChemBase编号: 313561
• 分子式: C23H20ClN5O2S
• 平均质量: 465.9552
• 单一同位素质量: 465.10262359
• SMILES: c1(nc2c([nH]1)ccc(c2)C)SCC(=O)NCC1Oc2c(c3nccnc3)cc(cc2C1)Cl
• Canonical SMILES: O=C(CSc1nc2c([nH]1)ccc(c2)C)NCC1Cc2c(O1)c(cc(c2)Cl)c1cnccn1
• InChI: InChI=1S/C23H20ClN5O2S/c1-13-2-3-18-19(6-13)29-23(28-18)32-12-21(30)27-10-16-8-14-7-15(24)9-17(22(14)31-16)20-11-25-4-5-26-20/h2-7,9,11,16H,8,10,12H2,1H3,(H,27,30)(H,28,29)
• InChIKey: BKTZDNCNQVJNTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-chloro-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetamide
• IUPAC传统名: N-{[5-chloro-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetamide
• 别名: N-{[5-chloro-7-(2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-[(5-methyl-1H-benzimidazol-2-yl)thio]acetamide

理论计算性质

JChem

• LogD (pH = 7.4): 3.613359
• Log P: 3.6142561
• 摩尔折射率: 123.9802 cm^3
• 极化性: 50.449818 Å^3
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.663233
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.562886

Provided by Chembridge

• Log P: 4.56
• LOG S: -6.67
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2