3-(2-methoxy-5-phenylphenyl)-1-(morpholin-2-ylmethyl)urea

• ChemBase编号: 662520
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: C(=O)(Nc1cc(ccc1OC)c1ccccc1)NCC1OCCNC1
• Canonical SMILES: COc1ccc(cc1NC(=O)NCC1OCCNC1)c1ccccc1
• InChI: InChI=1S/C19H23N3O3/c1-24-18-8-7-15(14-5-3-2-4-6-14)11-17(18)22-19(23)21-13-16-12-20-9-10-25-16/h2-8,11,16,20H,9-10,12-13H2,1H3,(H2,21,22,23)
• InChIKey: XLENAVGNCFBDTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxy-5-phenylphenyl)-1-(morpholin-2-ylmethyl)urea
• IUPAC传统名: 3-(2-methoxy-5-phenylphenyl)-1-(morpholin-2-ylmethyl)urea
• 别名: N-(4-methoxybiphenyl-3-yl)-N'-(morpholin-2-ylmethyl)urea

理论计算性质

JChem

• Acid pKa: 11.906799
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.6338425
• LogD (pH = 7.4): 1.0753299
• Log P: 2.067504
• 摩尔折射率: 97.5629 cm^3
• 极化性: 38.66348 Å^3
• 极化表面积: 71.62 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: 3
• Log P: 1.56
• LOG S: -3.02
• 极化表面积: 71.62 Å^2
• 可自由旋转的化学键: 5