1-methyl-3-[4-(morpholine-4-carbonyl)phenyl]-1-(pyridin-3-ylmethyl)urea

• ChemBase编号: 845601
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: C(=O)(N(Cc1cnccc1)C)Nc1ccc(C(=O)N2CCOCC2)cc1
• Canonical SMILES: O=C(N(Cc1cccnc1)C)Nc1ccc(cc1)C(=O)N1CCOCC1
• InChI: InChI=1S/C19H22N4O3/c1-22(14-15-3-2-8-20-13-15)19(25)21-17-6-4-16(5-7-17)18(24)23-9-11-26-12-10-23/h2-8,13H,9-12,14H2,1H3,(H,21,25)
• InChIKey: OXRBQYZEZCPDDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.82209
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8388147
• LogD (pH = 7.4): 0.9100447
• Log P: 0.91105545
• 摩尔折射率: 99.7931 cm^3
• 极化性: 37.056786 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: -0.66
• LOG S: -1.23
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4