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

• ChemBase编号: 436505
• 分子式: C30H26N2O5
• 平均质量: 494.53784
• 单一同位素质量: 494.18417194
• SMILES: c12OC(Cc2cccc1c1ccncc1)CNC(=O)c1ccc(C(=O)c2c(ccc(c2)OC)OC)cc1
• Canonical SMILES: COc1ccc(c(c1)C(=O)c1ccc(cc1)C(=O)NCC1Cc2c(O1)c(ccc2)c1ccncc1)OC
• InChI: InChI=1S/C30H26N2O5/c1-35-23-10-11-27(36-2)26(17-23)28(33)20-6-8-21(9-7-20)30(34)32-18-24-16-22-4-3-5-25(29(22)37-24)19-12-14-31-15-13-19/h3-15,17,24H,16,18H2,1-2H3,(H,32,34)
• InChIKey: LXTKAQGCJMSMQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.347686
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.312404
• LogD (pH = 7.4): 4.3641195
• Log P: 4.364831
• 摩尔折射率: 140.0463 cm^3
• 极化性: 54.961372 Å^3
• 极化表面积: 86.75 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: 6
• 质子供体: 1
• Log P: 4.89
• LOG S: -6.73
• 极化表面积: 86.75 Å^2
• 可自由旋转的化学键: 6