1-methyl-3-[3-(2-methylphenyl)phenyl]-1-[4-(morpholin-4-yl)butyl]urea

• ChemBase编号: 682651
• 分子式: C23H31N3O2
• 平均质量: 381.51114
• 单一同位素质量: 381.24162725
• SMILES: C(=O)(Nc1cc(c2c(C)cccc2)ccc1)N(CCCCN1CCOCC1)C
• Canonical SMILES: O=C(N(CCCCN1CCOCC1)C)Nc1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C23H31N3O2/c1-19-8-3-4-11-22(19)20-9-7-10-21(18-20)24-23(27)25(2)12-5-6-13-26-14-16-28-17-15-26/h3-4,7-11,18H,5-6,12-17H2,1-2H3,(H,24,27)
• InChIKey: DNWLHARWDBTBDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.302872
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0377276
• LogD (pH = 7.4): 3.596538
• Log P: 3.862876
• 摩尔折射率: 116.1721 cm^3
• 极化性: 45.312233 Å^3
• 极化表面积: 44.81 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: 1
• Log P: 3.48
• LOG S: -4.95
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7