1-[3-(2-methoxyphenyl)phenyl]-3-[2-methyl-2-(morpholin-4-yl)propyl]urea

• ChemBase编号: 721891
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: C(=O)(Nc1cc(c2c(OC)cccc2)ccc1)NCC(N1CCOCC1)(C)C
• Canonical SMILES: COc1ccccc1c1cccc(c1)NC(=O)NCC(N1CCOCC1)(C)C
• InChI: InChI=1S/C22H29N3O3/c1-22(2,25-11-13-28-14-12-25)16-23-21(26)24-18-8-6-7-17(15-18)19-9-4-5-10-20(19)27-3/h4-10,15H,11-14,16H2,1-3H3,(H2,23,24,26)
• InChIKey: RYJOFQWESIHEOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methoxyphenyl)phenyl]-3-[2-methyl-2-(morpholin-4-yl)propyl]urea
• IUPAC传统名: 1-[3-(2-methoxyphenyl)phenyl]-3-[2-methyl-2-(morpholin-4-yl)propyl]urea
• 别名: N-(2'-methoxybiphenyl-3-yl)-N'-(2-methyl-2-morpholin-4-ylpropyl)urea

理论计算性质

JChem

• Acid pKa: 13.408032
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8260751
• LogD (pH = 7.4): 3.0020545
• Log P: 3.0879366
• 摩尔折射率: 112.2444 cm^3
• 极化性: 44.20028 Å^3
• 极化表面积: 62.83 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: 4
• 质子供体: 2
• Log P: 2.99
• LOG S: -4.55
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 6