6-(5-methyl-2-{[2-(morpholin-4-yl)propanamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carboxamide

• ChemBase编号: 671972
• 分子式: C23H28N4O4
• 平均质量: 424.49282
• 单一同位素质量: 424.2110554
• SMILES: c12c(c3ncc(C(=O)N)cc3)cc(cc1CC(O2)CNC(=O)C(N1CCOCC1)C)C
• Canonical SMILES: O=C(C(N1CCOCC1)C)NCC1Cc2c(O1)c(cc(c2)C)c1ccc(cn1)C(=O)N
• InChI: InChI=1S/C23H28N4O4/c1-14-9-17-11-18(13-26-23(29)15(2)27-5-7-30-8-6-27)31-21(17)19(10-14)20-4-3-16(12-25-20)22(24)28/h3-4,9-10,12,15,18H,5-8,11,13H2,1-2H3,(H2,24,28)(H,26,29)
• InChIKey: WSVWTXPFAIOCED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(5-methyl-2-{[2-(morpholin-4-yl)propanamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carboxamide
• IUPAC传统名: 6-(5-methyl-2-{[2-(morpholin-4-yl)propanamido]methyl}-2,3-dihydro-1-benzofuran-7-yl)pyridine-3-carboxamide
• 别名: 6-[5-methyl-2-({[2-(4-morpholinyl)propanoyl]amino}methyl)-2,3-dihydro-1-benzofuran-7-yl]nicotinamide

理论计算性质

JChem

• Acid pKa: 13.406095
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9839202
• LogD (pH = 7.4): 1.3509052
• Log P: 1.3583201
• 摩尔折射率: 116.6189 cm^3
• 极化性: 46.039402 Å^3
• 极化表面积: 106.78 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: 6
• 质子供体: 2
• Log P: 2.35
• LOG S: -2.75
• 极化表面积: 106.78 Å^2
• 可自由旋转的化学键: 6