1-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-3-(5-methyl-2,1,3-benzothiadiazol-4-yl)urea

• ChemBase编号: 762317
• 分子式: C16H18N4O2S2
• 平均质量: 362.46972
• 单一同位素质量: 362.08711784
• SMILES: c12c(NC(=O)NCC(Cc3sccc3)CO)c(ccc1nsn2)C
• Canonical SMILES: OCC(Cc1cccs1)CNC(=O)Nc1c(C)ccc2c1nsn2
• InChI: InChI=1S/C16H18N4O2S2/c1-10-4-5-13-15(20-24-19-13)14(10)18-16(22)17-8-11(9-21)7-12-3-2-6-23-12/h2-6,11,21H,7-9H2,1H3,(H2,17,18,22)
• InChIKey: BYWCCUKIJVFECC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-3-(5-methyl-2,1,3-benzothiadiazol-4-yl)urea
• IUPAC传统名: 1-[3-hydroxy-2-(thiophen-2-ylmethyl)propyl]-3-(5-methyl-2,1,3-benzothiadiazol-4-yl)urea
• 别名: N-[3-hydroxy-2-(2-thienylmethyl)propyl]-N'-(5-methyl-2,1,3-benzothiadiazol-4-yl)urea

理论计算性质

JChem

• Acid pKa: 11.539726
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.0985718
• LogD (pH = 7.4): 3.0985425
• Log P: 3.0985725
• 摩尔折射率: 97.332 cm^3
• 极化性: 36.99068 Å^3
• 极化表面积: 87.14 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: 3
• Log P: 2.94
• LOG S: -4.35
• 极化表面积: 87.14 Å^2
• 可自由旋转的化学键: 6