N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-2-methyl-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 822687
• 分子式: C25H30N4O4S
• 平均质量: 482.5951
• 单一同位素质量: 482.19877646
• SMILES: c1(nc(sc1)C)C(=O)N(Cc1c(nc2c(c1)ccc(c2)OC)N1CCOCC1)CC1OCCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)c1csc(n1)C)CC1CCCO1)N1CCOCC1
• InChI: InChI=1S/C25H30N4O4S/c1-17-26-23(16-34-17)25(30)29(15-21-4-3-9-33-21)14-19-12-18-5-6-20(31-2)13-22(18)27-24(19)28-7-10-32-11-8-28/h5-6,12-13,16,21H,3-4,7-11,14-15H2,1-2H3
• InChIKey: INVLUANTHXKLEP-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-methyl-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-2-methyl-N-(oxolan-2-ylmethyl)-1,3-thiazole-4-carboxamide
• 别名: N-{[7-methoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-2-methyl-N-(tetrahydro-2-furanylmethyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.5869312
• LogD (pH = 7.4): 3.0548046
• Log P: 3.0659926
• 摩尔折射率: 131.2753 cm^3
• 极化性: 50.921383 Å^3
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.69
• LOG S: -3.75
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 6