1-[1-(methoxymethyl)cyclopentyl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea

• ChemBase编号: 429497
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: n1c(NC(=O)NC2(COC)CCCC2)snc1c1ccccc1
• Canonical SMILES: COCC1(CCCC1)NC(=O)Nc1snc(n1)c1ccccc1
• InChI: InChI=1S/C16H20N4O2S/c1-22-11-16(9-5-6-10-16)19-14(21)18-15-17-13(20-23-15)12-7-3-2-4-8-12/h2-4,7-8H,5-6,9-11H2,1H3,(H2,17,18,19,20,21)
• InChIKey: FDCLYIJBDFTNBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(methoxymethyl)cyclopentyl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
• IUPAC传统名: 1-[1-(methoxymethyl)cyclopentyl]-3-(3-phenyl-1,2,4-thiadiazol-5-yl)urea
• 别名: N-[1-(methoxymethyl)cyclopentyl]-N'-(3-phenyl-1,2,4-thiadiazol-5-yl)urea

理论计算性质

Provided by Chembridge

• Log P: 3.39
• LOG S: -4.52
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2

JChem

• 摩尔折射率: 101.7468 cm^3
• 极化性: 34.579926 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.247327
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4812167
• LogD (pH = 7.4): 3.48063
• Log P: 3.4812253