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

• ChemBase编号: 486120
• 分子式: C28H28N4O4S2
• 平均质量: 548.67632
• 单一同位素质量: 548.1551974
• SMILES: c1(c(CN(C(=O)c2scnc2)CC2Oc3c(OC2)cccc3)cc2c(n1)cc(SC)cc2)N1CCOCC1
• Canonical SMILES: CSc1ccc2c(c1)nc(c(c2)CN(C(=O)c1cncs1)CC1COc2c(O1)cccc2)N1CCOCC1
• InChI: InChI=1S/C28H28N4O4S2/c1-37-22-7-6-19-12-20(27(30-23(19)13-22)31-8-10-34-11-9-31)15-32(28(33)26-14-29-18-38-26)16-21-17-35-24-4-2-3-5-25(24)36-21/h2-7,12-14,18,21H,8-11,15-17H2,1H3
• InChIKey: UDRGIGCNSFFZQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-{[7-(methylsulfanyl)-2-(morpholin-4-yl)quinolin-3-yl]methyl}-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-{[7-(methylsulfanyl)-2-(morpholin-4-yl)quinolin-3-yl]methyl}-1,3-thiazole-5-carboxamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-{[7-(methylthio)-2-(4-morpholinyl)-3-quinolinyl]methyl}-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.30129
• LogD (pH = 7.4): 4.429521
• Log P: 4.4314365
• 摩尔折射率: 149.7483 cm^3
• 极化性: 58.098476 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: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.73
• LOG S: -5.73
• 极化表面积: 77.02 Å^2
• 可自由旋转的化学键: 6