1-(2,1,3-benzothiadiazol-4-yl)-3-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]urea

• ChemBase编号: 689744
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: c12c(NC(=O)NCC(c3oc(cc3)C)N(C)C)cccc2nsn1
• Canonical SMILES: O=C(Nc1cccc2c1nsn2)NCC(c1ccc(o1)C)N(C)C
• InChI: InChI=1S/C16H19N5O2S/c1-10-7-8-14(23-10)13(21(2)3)9-17-16(22)18-11-5-4-6-12-15(11)20-24-19-12/h4-8,13H,9H2,1-3H3,(H2,17,18,22)
• InChIKey: SBMUJJSQYQOHCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,1,3-benzothiadiazol-4-yl)-3-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]urea
• IUPAC传统名: 1-(2,1,3-benzothiadiazol-4-yl)-3-[2-(dimethylamino)-2-(5-methylfuran-2-yl)ethyl]urea
• 别名: N-2,1,3-benzothiadiazol-4-yl-N'-[2-(dimethylamino)-2-(5-methyl-2-furyl)ethyl]urea

理论计算性质

Provided by Chembridge

• Log P: 2.65
• LOG S: -3.98
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2

JChem

• 摩尔折射率: 94.8193 cm^3
• 极化性: 36.094868 Å^3
• 极化表面积: 83.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.534166
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.24797605
• LogD (pH = 7.4): 1.9123206
• Log P: 2.3074083