1-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-3-[2-(ethylsulfanyl)ethyl]urea

• ChemBase编号: 495356
• 分子式: C16H22ClN3O3S
• 平均质量: 371.88218
• 单一同位素质量: 371.10704026
• SMILES: C(=O)(N1CCOCC1)c1cc(NC(=O)NCCSCC)c(cc1)Cl
• Canonical SMILES: CCSCCNC(=O)Nc1cc(ccc1Cl)C(=O)N1CCOCC1
• InChI: InChI=1S/C16H22ClN3O3S/c1-2-24-10-5-18-16(22)19-14-11-12(3-4-13(14)17)15(21)20-6-8-23-9-7-20/h3-4,11H,2,5-10H2,1H3,(H2,18,19,22)
• InChIKey: HMJFPAVNLHFIPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-3-[2-(ethylsulfanyl)ethyl]urea
• IUPAC传统名: 1-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-3-[2-(ethylsulfanyl)ethyl]urea
• 别名: N-[2-chloro-5-(morpholin-4-ylcarbonyl)phenyl]-N'-[2-(ethylthio)ethyl]urea

理论计算性质

JChem

• LogD (pH = 7.4): 1.8300128
• Log P: 1.8300225
• 摩尔折射率: 99.1692 cm^3
• 极化性: 37.04656 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.03067
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8300223

Provided by Chembridge

• Log P: 1.2
• LOG S: -2.94
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2