1-[2-chloro-5-(morpholin-4-yl)phenyl]-3-[2-hydroxy-2-(thiophen-2-yl)ethyl]urea

• ChemBase编号: 834779
• 分子式: C17H20ClN3O3S
• 平均质量: 381.877
• 单一同位素质量: 381.0913902
• SMILES: C(=O)(Nc1cc(N2CCOCC2)ccc1Cl)NCC(c1sccc1)O
• Canonical SMILES: O=C(Nc1cc(ccc1Cl)N1CCOCC1)NCC(c1cccs1)O
• InChI: InChI=1S/C17H20ClN3O3S/c18-13-4-3-12(21-5-7-24-8-6-21)10-14(13)20-17(23)19-11-15(22)16-2-1-9-25-16/h1-4,9-10,15,22H,5-8,11H2,(H2,19,20,23)
• InChIKey: BRCUIEYAZDNDNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-chloro-5-(morpholin-4-yl)phenyl]-3-[2-hydroxy-2-(thiophen-2-yl)ethyl]urea
• IUPAC传统名: 1-[2-chloro-5-(morpholin-4-yl)phenyl]-3-[2-hydroxy-2-(thiophen-2-yl)ethyl]urea
• 别名: N-(2-chloro-5-morpholin-4-ylphenyl)-N'-[2-hydroxy-2-(2-thienyl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 12.093574
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.6016924
• LogD (pH = 7.4): 2.601686
• Log P: 2.6016943
• 摩尔折射率: 100.2673 cm^3
• 极化性: 37.473686 Å^3
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.28
• LOG S: -3.93
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 5