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

• ChemBase编号: 727069
• 分子式: C28H35N5O4S
• 平均质量: 537.6736
• 单一同位素质量: 537.24097563
• SMILES: c1(c(CN(C(=O)Cc2nc(sc2)C)CCCN2C(=O)CCC2)cc2c(n1)cc(cc2)OC)N1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)Cc1csc(n1)C)CCCN1CCCC1=O)N1CCOCC1
• InChI: InChI=1S/C28H35N5O4S/c1-20-29-23(19-38-20)16-27(35)33(10-4-9-31-8-3-5-26(31)34)18-22-15-21-6-7-24(36-2)17-25(21)30-28(22)32-11-13-37-14-12-32/h6-7,15,17,19H,3-5,8-14,16,18H2,1-2H3
• InChIKey: AYTJNMWSBOYRQS-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}-2-(2-methyl-1,3-thiazol-4-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
• IUPAC传统名: N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-2-(2-methyl-1,3-thiazol-4-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]acetamide
• 别名: N-{[7-methoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-2-(2-methyl-1,3-thiazol-4-yl)-N-[3-(2-oxo-1-pyrrolidinyl)propyl]acetamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.6795933
• LogD (pH = 7.4): 2.1488628
• Log P: 2.1600704
• 摩尔折射率: 147.123 cm^3
• 极化性: 57.161434 Å^3
• 极化表面积: 88.1 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: 6
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.69
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 9