methyl 6-{2-[(adamantan-1-ylformamido)methyl]-2,3-dihydro-1-benzofuran-7-yl}pyridine-3-carboxylate

• ChemBase编号: 359650
• 分子式: C27H30N2O4
• 平均质量: 446.5381
• 单一同位素质量: 446.22055745
• SMILES: C12(C(=O)NCC3Oc4c(c5ncc(C(=O)OC)cc5)cccc4C3)CC3CC(C1)CC(C2)C3
• Canonical SMILES: COC(=O)c1ccc(nc1)c1cccc2c1OC(C2)CNC(=O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C27H30N2O4/c1-32-25(30)20-5-6-23(28-14-20)22-4-2-3-19-10-21(33-24(19)22)15-29-26(31)27-11-16-7-17(12-27)9-18(8-16)13-27/h2-6,14,16-18,21H,7-13,15H2,1H3,(H,29,31)
• InChIKey: DMCYNQCWRLGVHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{2-[(adamantan-1-ylformamido)methyl]-2,3-dihydro-1-benzofuran-7-yl}pyridine-3-carboxylate
• IUPAC传统名: methyl 6-{2-[(adamantan-1-ylformamido)methyl]-2,3-dihydro-1-benzofuran-7-yl}pyridine-3-carboxylate
• 别名: methyl 6-(2-{[(1-adamantylcarbonyl)amino]methyl}-2,3-dihydro-1-benzofuran-7-yl)nicotinate

理论计算性质

JChem

• Acid pKa: 15.302741
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.358975
• LogD (pH = 7.4): 4.3590937
• Log P: 4.359095
• 摩尔折射率: 123.2718 cm^3
• 极化性: 49.553066 Å^3
• 极化表面积: 77.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.65
• LOG S: -6.17
• 极化表面积: 77.52 Å^2
• 可自由旋转的化学键: 5