3-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-1-[2-(2-methoxyethoxy)phenyl]urea

• ChemBase编号: 715398
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: n1c(sc2c1CCC2)CCNC(=O)Nc1c(OCCOC)cccc1
• Canonical SMILES: COCCOc1ccccc1NC(=O)NCCc1sc2c(n1)CCC2
• InChI: InChI=1S/C18H23N3O3S/c1-23-11-12-24-15-7-3-2-5-13(15)21-18(22)19-10-9-17-20-14-6-4-8-16(14)25-17/h2-3,5,7H,4,6,8-12H2,1H3,(H2,19,21,22)
• InChIKey: HFAPDBLMPIBGAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-1-[2-(2-methoxyethoxy)phenyl]urea
• IUPAC传统名: 3-(2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}ethyl)-1-[2-(2-methoxyethoxy)phenyl]urea
• 别名: N-[2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-N'-[2-(2-methoxyethoxy)phenyl]urea

理论计算性质

JChem

• Acid pKa: 11.989488
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6031299
• LogD (pH = 7.4): 2.6039052
• Log P: 2.603926
• 摩尔折射率: 98.244 cm^3
• 极化性: 37.11889 Å^3
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.99
• LOG S: -4.39
• 极化表面积: 72.48 Å^2
• 可自由旋转的化学键: 8