3-[4-(4-methylphenyl)phenyl]-1-(morpholin-2-ylmethyl)urea

• ChemBase编号: 842916
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: C(=O)(Nc1ccc(c2ccc(cc2)C)cc1)NCC1OCCNC1
• Canonical SMILES: O=C(Nc1ccc(cc1)c1ccc(cc1)C)NCC1OCCNC1
• InChI: InChI=1S/C19H23N3O2/c1-14-2-4-15(5-3-14)16-6-8-17(9-7-16)22-19(23)21-13-18-12-20-10-11-24-18/h2-9,18,20H,10-13H2,1H3,(H2,21,22,23)
• InChIKey: GOZWHZILORJWIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.545696
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.0372473
• LogD (pH = 7.4): 1.746431
• Log P: 2.7385967
• 摩尔折射率: 96.1409 cm^3
• 极化性: 37.927303 Å^3
• 极化表面积: 62.39 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: 3
• 质子供体: 3
• Log P: 2.53
• LOG S: -3.73
• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 4