3-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1-[2-(oxolan-2-ylmethoxy)phenyl]urea

• ChemBase编号: 737880
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: n1c(scc1CC)CNC(=O)Nc1c(OCC2OCCC2)cccc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)Nc1ccccc1OCC1CCCO1
• InChI: InChI=1S/C18H23N3O3S/c1-2-13-12-25-17(20-13)10-19-18(22)21-15-7-3-4-8-16(15)24-11-14-6-5-9-23-14/h3-4,7-8,12,14H,2,5-6,9-11H2,1H3,(H2,19,21,22)
• InChIKey: ZFEBBYRYOCKDBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1-[2-(oxolan-2-ylmethoxy)phenyl]urea
• IUPAC传统名: 3-[(4-ethyl-1,3-thiazol-2-yl)methyl]-1-[2-(oxolan-2-ylmethoxy)phenyl]urea
• 别名: N-[(4-ethyl-1,3-thiazol-2-yl)methyl]-N'-[2-(tetrahydrofuran-2-ylmethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 11.958102
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6502178
• LogD (pH = 7.4): 2.6503298
• Log P: 2.650343
• 摩尔折射率: 97.5787 cm^3
• 极化性: 37.196865 Å^3
• 极化表面积: 72.48 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: 4
• 质子供体: 2
• Log P: 2.86
• LOG S: -4.28
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 7