6-{2-[(adamantan-1-ylformamido)methyl]-5-methyl-2,3-dihydro-1-benzofuran-7-yl}pyridine-3-carboxamide

• ChemBase编号: 712719
• 分子式: C27H31N3O3
• 平均质量: 445.55334
• 单一同位素质量: 445.23654187
• SMILES: C12(C(=O)NCC3Oc4c(c5ncc(C(=O)N)cc5)cc(cc4C3)C)CC3CC(C1)CC(C2)C3
• Canonical SMILES: Cc1cc2CC(Oc2c(c1)c1ccc(cn1)C(=O)N)CNC(=O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C27H31N3O3/c1-15-4-20-9-21(33-24(20)22(5-15)23-3-2-19(13-29-23)25(28)31)14-30-26(32)27-10-16-6-17(11-27)8-18(7-16)12-27/h2-5,13,16-18,21H,6-12,14H2,1H3,(H2,28,31)(H,30,32)
• InChIKey: KYLPCRCMBCKYLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[(adamantan-1-ylformamido)methyl]-5-methyl-2,3-dihydro-1-benzofuran-7-yl}pyridine-3-carboxamide
• IUPAC传统名: 6-{2-[(adamantan-1-ylformamido)methyl]-5-methyl-2,3-dihydro-1-benzofuran-7-yl}pyridine-3-carboxamide
• 别名: 6-(2-{[(1-adamantylcarbonyl)amino]methyl}-5-methyl-2,3-dihydro-1-benzofuran-7-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 13.410175
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.7194288
• LogD (pH = 7.4): 3.719677
• Log P: 3.7196798
• 摩尔折射率: 125.3661 cm^3
• 极化性: 49.7284 Å^3
• 极化表面积: 94.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.18
• LOG S: -5.65
• 极化表面积: 94.31 Å^2
• 可自由旋转的化学键: 5