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

• ChemBase编号: 353266
• 分子式: C18H22ClN3O2S
• 平均质量: 379.90418
• 单一同位素质量: 379.11212564
• SMILES: C(=O)(N(C(c1sccc1)C)C)Nc1cc(N2CCOCC2)ccc1Cl
• Canonical SMILES: O=C(N(C(c1cccs1)C)C)Nc1cc(ccc1Cl)N1CCOCC1
• InChI: InChI=1S/C18H22ClN3O2S/c1-13(17-4-3-11-25-17)21(2)18(23)20-16-12-14(5-6-15(16)19)22-7-9-24-10-8-22/h3-6,11-13H,7-10H2,1-2H3,(H,20,23)
• InChIKey: PYOYUZJOYODBCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.971526
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8722785
• LogD (pH = 7.4): 3.8722694
• Log P: 3.8722804
• 摩尔折射率: 103.6203 cm^3
• 极化性: 38.64656 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.43
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4