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

• ChemBase编号: 341675
• 分子式: C19H23ClN4O2
• 平均质量: 374.86452
• 单一同位素质量: 374.15095368
• SMILES: c1(cc(N2CCOCC2)ccc1Cl)NC(=O)NCCCc1cnccc1
• Canonical SMILES: O=C(Nc1cc(ccc1Cl)N1CCOCC1)NCCCc1cccnc1
• InChI: InChI=1S/C19H23ClN4O2/c20-17-6-5-16(24-9-11-26-12-10-24)13-18(17)23-19(25)22-8-2-4-15-3-1-7-21-14-15/h1,3,5-7,13-14H,2,4,8-12H2,(H2,22,23,25)
• InChIKey: FEYZYOQEWRQLMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.118076
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7422478
• LogD (pH = 7.4): 2.8333664
• Log P: 2.8347054
• 摩尔折射率: 104.614 cm^3
• 极化性: 39.074276 Å^3
• 极化表面积: 66.49 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: 3
• 质子供体: 2
• Log P: 2.36
• LOG S: -2.65
• 极化表面积: 66.49 Å^2
• 可自由旋转的化学键: 6