3-[4-(morpholine-4-carbonyl)phenyl]-1-[2-(pyridin-3-yl)ethyl]urea

• ChemBase编号: 532891
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: C(=O)(N1CCOCC1)c1ccc(NC(=O)NCCc2cnccc2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)N1CCOCC1)NCCc1cccnc1
• InChI: InChI=1S/C19H22N4O3/c24-18(23-10-12-26-13-11-23)16-3-5-17(6-4-16)22-19(25)21-9-7-15-2-1-8-20-14-15/h1-6,8,14H,7,9-13H2,(H2,21,22,25)
• InChIKey: NJZJIXMCBJLVLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.976556
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.88514984
• LogD (pH = 7.4): 0.974734
• Log P: 0.9760406
• 摩尔折射率: 99.6514 cm^3
• 极化性: 37.058704 Å^3
• 极化表面积: 83.56 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: 4
• 质子供体: 2
• Log P: -0.08
• LOG S: -1.73
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5