N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(thiophen-2-yl)butanamide

• ChemBase编号: 843434
• 分子式: C23H25N3O2S
• 平均质量: 407.5285
• 单一同位素质量: 407.16674806
• SMILES: c1(nc(cnc1C)C)c1cc2c(OC(C2)CNC(=O)CCCc2sccc2)cc1
• Canonical SMILES: O=C(NCC1Cc2c(O1)ccc(c2)c1nc(C)cnc1C)CCCc1cccs1
• InChI: InChI=1S/C23H25N3O2S/c1-15-13-24-16(2)23(26-15)17-8-9-21-18(11-17)12-19(28-21)14-25-22(27)7-3-5-20-6-4-10-29-20/h4,6,8-11,13,19H,3,5,7,12,14H2,1-2H3,(H,25,27)
• InChIKey: JUXQHKBRFYNHGA-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}-4-(thiophen-2-yl)butanamide
• IUPAC传统名: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(thiophen-2-yl)butanamide
• 别名: N-{[5-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-4-(2-thienyl)butanamide

理论计算性质

JChem

• Acid pKa: 15.190637
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.433889
• LogD (pH = 7.4): 3.4339223
• Log P: 3.4339225
• 摩尔折射率: 113.4958 cm^3
• 极化性: 45.300983 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.76
• LOG S: -6.65
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 7