N-{[4-(2-methylpropoxy)phenyl]methyl}-3-(2-oxopyrrolidin-1-yl)-N-(pyridin-4-ylmethyl)benzamide

• ChemBase编号: 419221
• 分子式: C28H31N3O3
• 平均质量: 457.56404
• 单一同位素质量: 457.23654187
• SMILES: N1(C(=O)CCC1)c1cc(C(=O)N(Cc2ccc(OCC(C)C)cc2)Cc2ccncc2)ccc1
• Canonical SMILES: CC(COc1ccc(cc1)CN(C(=O)c1cccc(c1)N1CCCC1=O)Cc1ccncc1)C
• InChI: InChI=1S/C28H31N3O3/c1-21(2)20-34-26-10-8-22(9-11-26)18-30(19-23-12-14-29-15-13-23)28(33)24-5-3-6-25(17-24)31-16-4-7-27(31)32/h3,5-6,8-15,17,21H,4,7,16,18-20H2,1-2H3
• InChIKey: SPSQKKLPPWSONO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(2-methylpropoxy)phenyl]methyl}-3-(2-oxopyrrolidin-1-yl)-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: N-{[4-(2-methylpropoxy)phenyl]methyl}-3-(2-oxopyrrolidin-1-yl)-N-(pyridin-4-ylmethyl)benzamide
• 别名: N-(4-isobutoxybenzyl)-3-(2-oxo-1-pyrrolidinyl)-N-(4-pyridinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.808326
• LogD (pH = 7.4): 3.9163039
• Log P: 3.9179235
• 摩尔折射率: 133.0797 cm^3
• 极化性: 51.00117 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.03
• LOG S: -5.52
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 8