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

• ChemBase编号: 638952
• 分子式: C29H25N3O5
• 平均质量: 495.5259
• 单一同位素质量: 495.17942092
• SMILES: c12c(c3ncccn3)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)c1ncccn1)OC
• InChI: InChI=1S/C29H25N3O5/c1-35-21-11-12-25(36-2)24(16-21)26(33)18-7-9-19(10-8-18)29(34)32-17-22-15-20-5-3-6-23(27(20)37-22)28-30-13-4-14-31-28/h3-14,16,22H,15,17H2,1-2H3,(H,32,34)
• InChIKey: JIGYYPQOGIDXFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,5-dimethoxybenzoyl)-N-{[7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• IUPAC传统名: 4-(2,5-dimethoxybenzoyl)-N-{[7-(pyrimidin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}benzamide
• 别名: 4-(2,5-dimethoxybenzoyl)-N-{[7-(2-pyrimidinyl)-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): 4.025132
• LogD (pH = 7.4): 4.025146
• Log P: 4.025146
• 摩尔折射率: 149.1424 cm^3
• 极化性: 53.397285 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: -6.12
• 极化表面积: 99.64 Å^2
• 可自由旋转的化学键: 6