N-{[5-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide

• ChemBase编号: 387072
• 分子式: C27H27N3O3
• 平均质量: 441.52158
• 单一同位素质量: 441.20524174
• SMILES: N1(C(=O)CC(C1)c1ccccc1)CC(=O)NCC1Oc2c(cc(c3ncc(cc3)C)cc2)C1
• Canonical SMILES: O=C(CN1CC(CC1=O)c1ccccc1)NCC1Cc2c(O1)ccc(c2)c1ccc(cn1)C
• InChI: InChI=1S/C27H27N3O3/c1-18-7-9-24(28-14-18)20-8-10-25-21(11-20)12-23(33-25)15-29-26(31)17-30-16-22(13-27(30)32)19-5-3-2-4-6-19/h2-11,14,22-23H,12-13,15-17H2,1H3,(H,29,31)
• InChIKey: FTBZMVVVUHPOTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• IUPAC传统名: N-{[5-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
• 别名: N-{[5-(5-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-oxo-4-phenyl-1-pyrrolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.176027
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0122755
• LogD (pH = 7.4): 3.1086986
• Log P: 3.1100903
• 摩尔折射率: 125.7052 cm^3
• 极化性: 49.95017 Å^3
• 极化表面积: 71.53 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: 4
• 质子供体: 1
• Log P: 4.09
• LOG S: -5.86
• 极化表面积: 71.53 Å^2
• 可自由旋转的化学键: 6