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

• ChemBase编号: 355799
• 分子式: C18H21ClN4O2
• 平均质量: 360.83794
• 单一同位素质量: 360.13530361
• SMILES: c1(cc(N2CCOCC2)ccc1Cl)NC(=O)NCCc1ccncc1
• Canonical SMILES: O=C(Nc1cc(ccc1Cl)N1CCOCC1)NCCc1ccncc1
• InChI: InChI=1S/C18H21ClN4O2/c19-16-2-1-15(23-9-11-25-12-10-23)13-17(16)22-18(24)21-8-5-14-3-6-20-7-4-14/h1-4,6-7,13H,5,8-12H2,(H2,21,22,24)
• InChIKey: PUSZKWYUOLBIAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.116678
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.27384
• LogD (pH = 7.4): 2.3883924
• Log P: 2.3901367
• 摩尔折射率: 100.013 cm^3
• 极化性: 37.23789 Å^3
• 极化表面积: 66.49 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: 2
• Log P: 1.93
• LOG S: -2.18
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 5