3-[2-(3,4-dimethylphenoxy)ethyl]-1-[4-(morpholin-4-ylmethyl)phenyl]urea

• ChemBase编号: 367065
• 分子式: C22H29N3O3
• 平均质量: 383.48396
• 单一同位素质量: 383.2208918
• SMILES: C(=O)(Nc1ccc(CN2CCOCC2)cc1)NCCOc1cc(c(cc1)C)C
• Canonical SMILES: O=C(Nc1ccc(cc1)CN1CCOCC1)NCCOc1ccc(c(c1)C)C
• InChI: InChI=1S/C22H29N3O3/c1-17-3-8-21(15-18(17)2)28-12-9-23-22(26)24-20-6-4-19(5-7-20)16-25-10-13-27-14-11-25/h3-8,15H,9-14,16H2,1-2H3,(H2,23,24,26)
• InChIKey: AMOBVSCUGVTAHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3,4-dimethylphenoxy)ethyl]-1-[4-(morpholin-4-ylmethyl)phenyl]urea
• IUPAC传统名: 3-[2-(3,4-dimethylphenoxy)ethyl]-1-[4-(morpholin-4-ylmethyl)phenyl]urea
• 别名: N-[2-(3,4-dimethylphenoxy)ethyl]-N'-[4-(morpholin-4-ylmethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.5568695
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1395113
• LogD (pH = 7.4): 3.3895
• Log P: 3.4948754
• 摩尔折射率: 112.7462 cm^3
• 极化性: 42.677097 Å^3
• 极化表面积: 62.83 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: 4
• 质子供体: 2
• Log P: 2.9
• LOG S: -4.47
• 极化表面积: 62.83 Å^2
• 可自由旋转的化学键: 7