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

• ChemBase编号: 345947
• 分子式: C15H21N5O3S
• 平均质量: 351.42394
• 单一同位素质量: 351.13651056
• SMILES: c1(sc(nn1)CCN1CCOCC1)NC(=O)N(Cc1occc1)C
• Canonical SMILES: O=C(N(Cc1ccco1)C)Nc1nnc(s1)CCN1CCOCC1
• InChI: InChI=1S/C15H21N5O3S/c1-19(11-12-3-2-8-23-12)15(21)16-14-18-17-13(24-14)4-5-20-6-9-22-10-7-20/h2-3,8H,4-7,9-11H2,1H3,(H,16,18,21)
• InChIKey: KNJRZHDYNVWHDQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 0.5904927
• Log P: 0.60185415
• 摩尔折射率: 92.8427 cm^3
• 极化性: 34.14931 Å^3
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.287188
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.124179274

Provided by Chembridge

• Log P: 0.55
• LOG S: -2.23
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1