N-{[6-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxolane-2-carboxamide

• ChemBase编号: 537001
• 分子式: C27H31N3O3S
• 平均质量: 477.61834
• 单一同位素质量: 477.20861287
• SMILES: n1c(c(CN(C(=O)C2OCCC2)CCCN2C(=O)CCC2)cc2c1ccc(c2)C)c1sccc1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)c1cccs1)CN(C(=O)C1CCCO1)CCCN1CCCC1=O
• InChI: InChI=1S/C27H31N3O3S/c1-19-9-10-22-20(16-19)17-21(26(28-22)24-7-4-15-34-24)18-30(27(32)23-6-3-14-33-23)13-5-12-29-11-2-8-25(29)31/h4,7,9-10,15-17,23H,2-3,5-6,8,11-14,18H2,1H3
• InChIKey: IQOHAGPDMKUPOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxolane-2-carboxamide
• IUPAC传统名: N-{[6-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]oxolane-2-carboxamide
• 别名: N-{[6-methyl-2-(2-thienyl)-3-quinolinyl]methyl}-N-[3-(2-oxo-1-pyrrolidinyl)propyl]tetrahydro-2-furancarboxamide

理论计算性质

JChem

• Acid pKa: 19.908012
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5983984
• LogD (pH = 7.4): 3.5989633
• Log P: 3.5989704
• 摩尔折射率: 133.2792 cm^3
• 极化性: 53.912506 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.08
• LOG S: -3.81
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 8