N-{[2-(3-chlorophenyl)-7-fluoroquinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxolane-2-carboxamide

• ChemBase编号: 380702
• 分子式: C28H29ClFN3O3
• 平均质量: 509.9995632
• 单一同位素质量: 509.1881477
• SMILES: n1c(c(CN(C(=O)C2OCCC2)CCCN2C(=O)CCC2)cc2c1cc(cc2)F)c1cc(Cl)ccc1
• Canonical SMILES: Fc1ccc2c(c1)nc(c(c2)CN(C(=O)C1CCCO1)CCCN1CCCC1=O)c1cccc(c1)Cl
• InChI: InChI=1S/C28H29ClFN3O3/c29-22-6-1-5-20(16-22)27-21(15-19-9-10-23(30)17-24(19)31-27)18-33(28(35)25-7-3-14-36-25)13-4-12-32-11-2-8-26(32)34/h1,5-6,9-10,15-17,25H,2-4,7-8,11-14,18H2
• InChIKey: LNRRKMRQZDKUMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3-chlorophenyl)-7-fluoroquinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxolane-2-carboxamide
• IUPAC传统名: N-{[2-(3-chlorophenyl)-7-fluoroquinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxolane-2-carboxamide
• 别名: N-{[2-(3-chlorophenyl)-7-fluoro-3-quinolinyl]methyl}-N-[3-(2-oxo-1-pyrrolidinyl)propyl]tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 19.908016
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0549603
• LogD (pH = 7.4): 4.0551453
• Log P: 4.0551476
• 摩尔折射率: 136.3693 cm^3
• 极化性: 54.988087 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.61
• LOG S: -4.57
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 8