methyl 6-[2-({2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetamido}methyl)-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate

• ChemBase编号: 694069
• 分子式: C27H26N4O5
• 平均质量: 486.51914
• 单一同位素质量: 486.19031995
• SMILES: c12c(c3ncc(C(=O)OC)cc3)cccc2CC(O1)CNC(=O)Cc1ccc(N2C(=O)NCC2)cc1
• Canonical SMILES: COC(=O)c1ccc(nc1)c1cccc2c1OC(C2)CNC(=O)Cc1ccc(cc1)N1CCNC1=O
• InChI: InChI=1S/C27H26N4O5/c1-35-26(33)19-7-10-23(29-15-19)22-4-2-3-18-14-21(36-25(18)22)16-30-24(32)13-17-5-8-20(9-6-17)31-12-11-28-27(31)34/h2-10,15,21H,11-14,16H2,1H3,(H,28,34)(H,30,32)
• InChIKey: VGSJSGXLCGHREY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[2-({2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetamido}methyl)-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[2-({2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetamido}methyl)-2,3-dihydro-1-benzofuran-7-yl]pyridine-3-carboxylate
• 别名: methyl 6-{2-[({[4-(2-oxo-1-imidazolidinyl)phenyl]acetyl}amino)methyl]-2,3-dihydro-1-benzofuran-7-yl}nicotinate

理论计算性质

JChem

• Acid pKa: 14.99278
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.410579
• LogD (pH = 7.4): 2.4106934
• Log P: 2.410695
• 摩尔折射率: 131.8324 cm^3
• 极化性: 51.887554 Å^3
• 极化表面积: 109.86 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: 2
• Log P: 2.26
• LOG S: -6.7
• 极化表面积: 109.86 Å^2
• 可自由旋转的化学键: 7