3-(5-tert-butyl-2-methoxyphenyl)-1-methyl-1-[4-(morpholin-4-yl)butyl]urea

• ChemBase编号: 733549
• 分子式: C21H35N3O3
• 平均质量: 377.5209
• 单一同位素质量: 377.267842
• SMILES: C(=O)(Nc1cc(C(C)(C)C)ccc1OC)N(CCCCN1CCOCC1)C
• Canonical SMILES: COc1ccc(cc1NC(=O)N(CCCCN1CCOCC1)C)C(C)(C)C
• InChI: InChI=1S/C21H35N3O3/c1-21(2,3)17-8-9-19(26-5)18(16-17)22-20(25)23(4)10-6-7-11-24-12-14-27-15-13-24/h8-9,16H,6-7,10-15H2,1-5H3,(H,22,25)
• InChIKey: YEFHYQFJVQUSPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-tert-butyl-2-methoxyphenyl)-1-methyl-1-[4-(morpholin-4-yl)butyl]urea
• IUPAC传统名: 3-(5-tert-butyl-2-methoxyphenyl)-1-methyl-1-[4-(morpholin-4-yl)butyl]urea
• 别名: N'-(5-tert-butyl-2-methoxyphenyl)-N-methyl-N-(4-morpholin-4-ylbutyl)urea

理论计算性质

JChem

• Acid pKa: 11.885885
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.264466
• LogD (pH = 7.4): 2.8232636
• Log P: 3.0896142
• 摩尔折射率: 111.1238 cm^3
• 极化性: 42.37003 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.38
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 8