N-{[6-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-5-carboxamide

• ChemBase编号: 765830
• 分子式: C26H26N4O2S2
• 平均质量: 490.64024
• 单一同位素质量: 490.14971809
• SMILES: n1c(c(CN(C(=O)c2scnc2)CCCN2C(=O)CCC2)cc2c1ccc(c2)C)c1sccc1
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)c1cccs1)CN(C(=O)c1cncs1)CCCN1CCCC1=O
• InChI: InChI=1S/C26H26N4O2S2/c1-18-7-8-21-19(13-18)14-20(25(28-21)22-5-3-12-33-22)16-30(26(32)23-15-27-17-34-23)11-4-10-29-9-2-6-24(29)31/h3,5,7-8,12-15,17H,2,4,6,9-11,16H2,1H3
• InChIKey: WZHVIFWVZZSGEE-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]-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{[6-methyl-2-(thiophen-2-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1,3-thiazole-5-carboxamide
• 别名: N-{[6-methyl-2-(2-thienyl)-3-quinolinyl]methyl}-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8001685
• LogD (pH = 7.4): 3.8007376
• Log P: 3.800745
• 摩尔折射率: 135.2025 cm^3
• 极化性: 53.743416 Å^3
• 极化表面积: 66.4 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: 3.79
• LOG S: -4.83
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 8