N-({4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)quinoline-2-carboxamide

• ChemBase编号: 335738
• 分子式: C28H29N3O5
• 平均质量: 487.54696
• 单一同位素质量: 487.21072104
• SMILES: N1(C(=O)CCC1=O)CCOc1ccc(CN(C(=O)c2nc3c(cc2)cccc3)CC2OCCC2)cc1
• Canonical SMILES: O=C1CCC(=O)N1CCOc1ccc(cc1)CN(C(=O)c1ccc2c(n1)cccc2)CC1CCCO1
• InChI: InChI=1S/C28H29N3O5/c32-26-13-14-27(33)31(26)15-17-36-22-10-7-20(8-11-22)18-30(19-23-5-3-16-35-23)28(34)25-12-9-21-4-1-2-6-24(21)29-25/h1-2,4,6-12,23H,3,5,13-19H2
• InChIKey: GVAGFYUAPLEJDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)quinoline-2-carboxamide
• IUPAC传统名: N-({4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]phenyl}methyl)-N-(oxolan-2-ylmethyl)quinoline-2-carboxamide
• 别名: N-{4-[2-(2,5-dioxo-1-pyrrolidinyl)ethoxy]benzyl}-N-(tetrahydro-2-furanylmethyl)-2-quinolinecarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.8588097
• LogD (pH = 7.4): 2.8588135
• Log P: 2.8588138
• 摩尔折射率: 133.0187 cm^3
• 极化性: 52.66413 Å^3
• 极化表面积: 89.04 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: 6
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.58
• 极化表面积: 89.04 Å^2
• 可自由旋转的化学键: 9