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

• ChemBase编号: 378919
• 分子式: C15H17N5O3S2
• 平均质量: 379.45718
• 单一同位素质量: 379.07728143
• SMILES: c1(=O)n(c2c(o1)ccc(c2)NC(=O)NCCCSc1sc(nn1)C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)n(C)c(=O)o2)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C15H17N5O3S2/c1-9-18-19-14(25-9)24-7-3-6-16-13(21)17-10-4-5-12-11(8-10)20(2)15(22)23-12/h4-5,8H,3,6-7H2,1-2H3,(H2,16,17,21)
• InChIKey: PZBMNSPKNOPOSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.575094
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2920117
• LogD (pH = 7.4): 1.2920139
• Log P: 1.2920142
• 摩尔折射率: 98.8242 cm^3
• 极化性: 36.324844 Å^3
• 极化表面积: 96.45 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: 2.11
• LOG S: -3.77
• 极化表面积: 102.05 Å^2
• 可自由旋转的化学键: 6