1-methyl-3-(3-phenyl-1,2,4-thiadiazol-5-yl)-1-(quinolin-3-ylmethyl)urea

• ChemBase编号: 633508
• 分子式: C20H17N5OS
• 平均质量: 375.44688
• 单一同位素质量: 375.11538119
• SMILES: n1c(NC(=O)N(Cc2cc3c(nc2)cccc3)C)snc1c1ccccc1
• Canonical SMILES: CN(C(=O)Nc1snc(n1)c1ccccc1)Cc1cnc2c(c1)cccc2
• InChI: InChI=1S/C20H17N5OS/c1-25(13-14-11-16-9-5-6-10-17(16)21-12-14)20(26)23-19-22-18(24-27-19)15-7-3-2-4-8-15/h2-12H,13H2,1H3,(H,22,23,24,26)
• InChIKey: ZJZOUFCUAOOPGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(3-phenyl-1,2,4-thiadiazol-5-yl)-1-(quinolin-3-ylmethyl)urea
• IUPAC传统名: 1-methyl-3-(3-phenyl-1,2,4-thiadiazol-5-yl)-1-(quinolin-3-ylmethyl)urea
• 别名: N-methyl-N'-(3-phenyl-1,2,4-thiadiazol-5-yl)-N-(quinolin-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 10.217773
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.6152864
• LogD (pH = 7.4): 4.6336308
• Log P: 4.6345162
• 摩尔折射率: 117.8311 cm^3
• 极化性: 41.5963 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.38
• LOG S: -4.83
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 4