1-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 404344
• 分子式: C17H18N4O2S2
• 平均质量: 374.48042
• 单一同位素质量: 374.08711784
• SMILES: c1(cc(=O)n(c2c1cccc2)C)C(=O)NCCCSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCCCNC(=O)c1cc(=O)n(c2c1cccc2)C
• InChI: InChI=1S/C17H18N4O2S2/c1-11-19-20-17(25-11)24-9-5-8-18-16(23)13-10-15(22)21(2)14-7-4-3-6-12(13)14/h3-4,6-7,10H,5,8-9H2,1-2H3,(H,18,23)
• InChIKey: FDARHDMBULJZQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: 1-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-2-oxoquinoline-4-carboxamide
• 别名: 1-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-2-oxo-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.621474
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3375068
• LogD (pH = 7.4): 1.3375096
• Log P: 1.3375096
• 摩尔折射率: 102.1209 cm^3
• 极化性: 37.946087 Å^3
• 极化表面积: 75.19 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: 2.06
• LOG S: -3.69
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 6