3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)urea

• ChemBase编号: 825582
• 分子式: C16H20N4OS
• 平均质量: 316.4212
• 单一同位素质量: 316.13578228
• SMILES: n1nc(sc1CCNC(=O)Nc1c2c(ccc1)CCCC2)C
• Canonical SMILES: O=C(Nc1cccc2c1CCCC2)NCCc1nnc(s1)C
• InChI: InChI=1S/C16H20N4OS/c1-11-19-20-15(22-11)9-10-17-16(21)18-14-8-4-6-12-5-2-3-7-13(12)14/h4,6,8H,2-3,5,7,9-10H2,1H3,(H2,17,18,21)
• InChIKey: ALCCPSCPQKMRJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
• IUPAC传统名: 3-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)urea
• 别名: N-[2-(5-methyl-1,3,4-thiadiazol-2-yl)ethyl]-N'-(5,6,7,8-tetrahydronaphthalen-1-yl)urea

理论计算性质

JChem

• Acid pKa: 13.684182
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4861012
• LogD (pH = 7.4): 2.4861038
• Log P: 2.486104
• 摩尔折射率: 90.3875 cm^3
• 极化性: 32.953823 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.92
• LOG S: -4.0
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4