N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase编号: 415033
• 分子式: C24H28N4O4S
• 平均质量: 468.56852
• 单一同位素质量: 468.1831264
• SMILES: c1(c(CN(C(=O)c2scnc2)CC2OCCC2)cc2c(n1)cc(cc2)OC)N1CCOCC1
• Canonical SMILES: COc1ccc2c(c1)nc(c(c2)CN(C(=O)c1cncs1)CC1CCCO1)N1CCOCC1
• InChI: InChI=1S/C24H28N4O4S/c1-30-19-5-4-17-11-18(23(26-21(17)12-19)27-6-9-31-10-7-27)14-28(15-20-3-2-8-32-20)24(29)22-13-25-16-33-22/h4-5,11-13,16,20H,2-3,6-10,14-15H2,1H3
• InChIKey: GEINCGCXCDFLRF-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-(oxolan-2-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-{[7-methoxy-2-(morpholin-4-yl)quinolin-3-yl]methyl}-N-(oxolan-2-ylmethyl)-1,3-thiazole-5-carboxamide
• 别名: N-{[7-methoxy-2-(4-morpholinyl)-3-quinolinyl]methyl}-N-(tetrahydro-2-furanylmethyl)-1,3-thiazole-5-carboxamide

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: 3.19
• LOG S: -3.43
• 极化表面积: 77.02 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.2104523
• LogD (pH = 7.4): 2.6783288
• Log P: 2.689517
• 摩尔折射率: 126.9907 cm^3
• 极化性: 49.16905 Å^3
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 7