2-methoxy-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)quinoline-4-carboxamide

• ChemBase编号: 769167
• 分子式: C17H17N3O2S2
• 平均质量: 359.46578
• 单一同位素质量: 359.0762188
• SMILES: n1c(csc1CSC)CNC(=O)c1c2c(nc(c1)OC)cccc2
• Canonical SMILES: CSCc1scc(n1)CNC(=O)c1cc(OC)nc2c1cccc2
• InChI: InChI=1S/C17H17N3O2S2/c1-22-15-7-13(12-5-3-4-6-14(12)20-15)17(21)18-8-11-9-24-16(19-11)10-23-2/h3-7,9H,8,10H2,1-2H3,(H,18,21)
• InChIKey: NRYXURPTTIJYEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)quinoline-4-carboxamide
• IUPAC传统名: 2-methoxy-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)quinoline-4-carboxamide
• 别名: 2-methoxy-N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)quinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.353275
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.843322
• LogD (pH = 7.4): 2.8433795
• Log P: 2.8433802
• 摩尔折射率: 96.9508 cm^3
• 极化性: 38.251324 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -4.18
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 6