3-{5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl}-1-(furan-3-ylmethyl)urea

• ChemBase编号: 839434
• 分子式: C17H18N4O4S
• 平均质量: 374.41422
• 单一同位素质量: 374.10487608
• SMILES: c1(sc(nn1)Cc1cc(c(cc1)OC)OC)NC(=O)NCc1cocc1
• Canonical SMILES: COc1ccc(cc1OC)Cc1nnc(s1)NC(=O)NCc1ccoc1
• InChI: InChI=1S/C17H18N4O4S/c1-23-13-4-3-11(7-14(13)24-2)8-15-20-21-17(26-15)19-16(22)18-9-12-5-6-25-10-12/h3-7,10H,8-9H2,1-2H3,(H2,18,19,21,22)
• InChIKey: NGFUZOXAPUJHTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl}-1-(furan-3-ylmethyl)urea
• IUPAC传统名: 3-{5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl}-1-(furan-3-ylmethyl)urea
• 别名: N-[5-(3,4-dimethoxybenzyl)-1,3,4-thiadiazol-2-yl]-N'-(3-furylmethyl)urea

理论计算性质

JChem

• Acid pKa: 10.320729
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0671566
• LogD (pH = 7.4): 2.0666685
• Log P: 2.0671635
• 摩尔折射率: 98.5139 cm^3
• 极化性: 36.229675 Å^3
• 极化表面积: 98.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.36
• LOG S: -3.94
• 极化表面积: 98.51 Å^2
• 可自由旋转的化学键: 7