4-(2,5-dimethoxybenzoyl)-N-{[7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

• ChemBase编号: 630268
• 分子式: C29H25N3O5
• 平均质量: 495.5259
• 单一同位素质量: 495.17942092
• SMILES: c12c(c3nccnc3)cccc2CC(O1)CNC(=O)c1ccc(C(=O)c2c(ccc(c2)OC)OC)cc1
• Canonical SMILES: COc1ccc(cc1C(=O)c1ccc(cc1)C(=O)NCC1Cc2c(O1)c(ccc2)c1cnccn1)OC
• InChI: InChI=1S/C29H25N3O5/c1-35-21-10-11-26(36-2)24(15-21)27(33)18-6-8-19(9-7-18)29(34)32-16-22-14-20-4-3-5-23(28(20)37-22)25-17-30-12-13-31-25/h3-13,15,17,22H,14,16H2,1-2H3,(H,32,34)
• InChIKey: VTUUPBOBTYEYPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,5-dimethoxybenzoyl)-N-{[7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• IUPAC传统名: 4-(2,5-dimethoxybenzoyl)-N-{[7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• 别名: 4-(2,5-dimethoxybenzoyl)-N-{[7-(2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 14.347686
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.5330057
• LogD (pH = 7.4): 3.5330086
• Log P: 3.5330088
• 摩尔折射率: 137.5174 cm^3
• 极化性: 54.068867 Å^3
• 极化表面积: 99.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 4.17
• LOG S: -5.85
• 极化表面积: 99.64 Å^2
• 可自由旋转的化学键: 6