1-{2-[2-(3,4-dichlorophenyl)morpholin-4-yl]-2-oxoethyl}-3,3-dimethylurea

• ChemBase编号: 667700
• 分子式: C15H19Cl2N3O3
• 平均质量: 360.23566
• 单一同位素质量: 359.08034684
• SMILES: N1(C(=O)CNC(=O)N(C)C)CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: O=C(N(C)C)NCC(=O)N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C15H19Cl2N3O3/c1-19(2)15(22)18-8-14(21)20-5-6-23-13(9-20)10-3-4-11(16)12(17)7-10/h3-4,7,13H,5-6,8-9H2,1-2H3,(H,18,22)
• InChIKey: IWMBZMOFIKJIGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(3,4-dichlorophenyl)morpholin-4-yl]-2-oxoethyl}-3,3-dimethylurea
• IUPAC传统名: 1-{2-[2-(3,4-dichlorophenyl)morpholin-4-yl]-2-oxoethyl}-3,3-dimethylurea
• 别名: N'-{2-[2-(3,4-dichlorophenyl)morpholin-4-yl]-2-oxoethyl}-N,N-dimethylurea

理论计算性质

JChem

• Acid pKa: 13.685349
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1994163
• LogD (pH = 7.4): 1.199416
• Log P: 1.1994163
• 摩尔折射率: 88.4998 cm^3
• 极化性: 34.309814 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.98
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3