3-[(3R)-4-hydroxy-3-methylbutyl]-1-[2-(4-methoxyphenyl)phenyl]urea

• ChemBase编号: 328123
• 分子式: C19H24N2O3
• 平均质量: 328.40546
• 单一同位素质量: 328.17869264
• SMILES: C(=O)(Nc1c(c2ccc(cc2)OC)cccc1)NCC[C@H](CO)C
• Canonical SMILES: OC[C@@H](CCNC(=O)Nc1ccccc1c1ccc(cc1)OC)C
• InChI: InChI=1S/C19H24N2O3/c1-14(13-22)11-12-20-19(23)21-18-6-4-3-5-17(18)15-7-9-16(24-2)10-8-15/h3-10,14,22H,11-13H2,1-2H3,(H2,20,21,23)/t14-/m1/s1
• InChIKey: BWAIDUODIQCIHC-CQSZACIVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3R)-4-hydroxy-3-methylbutyl]-1-[2-(4-methoxyphenyl)phenyl]urea
• IUPAC传统名: 3-[(3R)-4-hydroxy-3-methylbutyl]-1-[2-(4-methoxyphenyl)phenyl]urea
• 别名: N-[(3R)-4-hydroxy-3-methylbutyl]-N'-(4'-methoxybiphenyl-2-yl)urea

理论计算性质

JChem

• Acid pKa: 12.944273
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.842834
• LogD (pH = 7.4): 2.8428328
• Log P: 2.842834
• 摩尔折射率: 96.3677 cm^3
• 极化性: 37.799667 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.92
• LOG S: -4.09
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 7