3-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)urea

• ChemBase编号: 579489
• 分子式: C15H16N4O3S2
• 平均质量: 364.44254
• 单一同位素质量: 364.06638239
• SMILES: s1c(nnc1C)SCCCNC(=O)Nc1cc2C(=O)OCc2cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)C(=O)OC2)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C15H16N4O3S2/c1-9-18-19-15(24-9)23-6-2-5-16-14(21)17-11-4-3-10-8-22-13(20)12(10)7-11/h3-4,7H,2,5-6,8H2,1H3,(H2,16,17,21)
• InChIKey: RTULZTVZNQVYIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)urea
• IUPAC传统名: 3-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-1-(3-oxo-1H-2-benzofuran-5-yl)urea
• 别名: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-N'-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.130662
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6242691
• LogD (pH = 7.4): 1.6242708
• Log P: 1.6242716
• 摩尔折射率: 96.082 cm^3
• 极化性: 35.166935 Å^3
• 极化表面积: 93.21 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: 5
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.5
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 6