5-[2-({[1-(4-methoxyphenyl)cyclopentyl]formamido}methyl)-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxamide

• ChemBase编号: 431245
• 分子式: C28H29N3O4
• 平均质量: 471.54756
• 单一同位素质量: 471.21580642
• SMILES: c12OC(Cc2cccc1c1cc(C(=O)N)cnc1)CNC(=O)C1(c2ccc(cc2)OC)CCCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCCC1)C(=O)NCC1Cc2c(O1)c(ccc2)c1cncc(c1)C(=O)N
• InChI: InChI=1S/C28H29N3O4/c1-34-22-9-7-21(8-10-22)28(11-2-3-12-28)27(33)31-17-23-14-18-5-4-6-24(25(18)35-23)19-13-20(26(29)32)16-30-15-19/h4-10,13,15-16,23H,2-3,11-12,14,17H2,1H3,(H2,29,32)(H,31,33)
• InChIKey: CDNOKLVAXCSZQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-({[1-(4-methoxyphenyl)cyclopentyl]formamido}methyl)-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxamide
• IUPAC传统名: 5-[2-({[1-(4-methoxyphenyl)cyclopentyl]formamido}methyl)-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxamide
• 别名: 5-{2-[({[1-(4-methoxyphenyl)cyclopentyl]carbonyl}amino)methyl]-2,3-dihydro-1-benzofuran-7-yl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.501625
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.4167728
• LogD (pH = 7.4): 3.418347
• Log P: 3.4183667
• 摩尔折射率: 132.6127 cm^3
• 极化性: 52.322018 Å^3
• 极化表面积: 103.54 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: 5
• 质子供体: 2
• Log P: 3.92
• LOG S: -5.59
• 极化表面积: 103.54 Å^2
• 可自由旋转的化学键: 6