N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(thiophen-3-yl)acetamide

• ChemBase编号: 407861
• 分子式: C28H34N4O4S
• 平均质量: 522.65896
• 单一同位素质量: 522.23007659
• SMILES: c1(c(CN(C(=O)Cc2cscc2)CCCN2C(=O)CCC2)cc2c(n1)cc(cc2)OC)N1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)Cc1cscc1)CCCN1CCCC1=O)N1CCOCC1
• InChI: InChI=1S/C28H34N4O4S/c1-35-24-6-5-22-17-23(28(29-25(22)18-24)31-11-13-36-14-12-31)19-32(27(34)16-21-7-15-37-20-21)10-3-9-30-8-2-4-26(30)33/h5-7,15,17-18,20H,2-4,8-14,16,19H2,1H3
• InChIKey: DYMRYWRIQUFRTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(thiophen-3-yl)acetamide
• IUPAC传统名: N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-[3-(2-oxopyrrolidin-1-yl)propyl]-2-(thiophen-3-yl)acetamide
• 别名: N-{[7-methoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-N-[3-(2-oxo-1-pyrrolidinyl)propyl]-2-(3-thienyl)acetamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2936847
• LogD (pH = 7.4): 2.761614
• Log P: 2.7728045
• 摩尔折射率: 144.9517 cm^3
• 极化性: 56.266903 Å^3
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.44
• LOG S: -3.83
• 极化表面积: 75.21 Å^2
• 可自由旋转的化学键: 9