1-{4-[2-(morpholin-4-yl)-2-oxoethoxy]phenyl}-3-(pyridin-3-ylmethyl)urea

• ChemBase编号: 415271
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: C(=O)(Nc1ccc(OCC(=O)N2CCOCC2)cc1)NCc1cnccc1
• Canonical SMILES: O=C(Nc1ccc(cc1)OCC(=O)N1CCOCC1)NCc1cccnc1
• InChI: InChI=1S/C19H22N4O4/c24-18(23-8-10-26-11-9-23)14-27-17-5-3-16(4-6-17)22-19(25)21-13-15-2-1-7-20-12-15/h1-7,12H,8-11,13-14H2,(H2,21,22,25)
• InChIKey: XFBPJHNRBKBAJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(morpholin-4-yl)-2-oxoethoxy]phenyl}-3-(pyridin-3-ylmethyl)urea
• IUPAC传统名: 1-{4-[2-(morpholin-4-yl)-2-oxoethoxy]phenyl}-3-(pyridin-3-ylmethyl)urea
• 别名: N-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-N'-(pyridin-3-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 14.14528
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.27761427
• LogD (pH = 7.4): 0.3490954
• Log P: 0.3501085
• 摩尔折射率: 100.188 cm^3
• 极化性: 37.971375 Å^3
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.08
• LOG S: -1.84
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 6