2-amino-1-[2-(3,4-dichlorophenyl)morpholin-4-yl]-2-methylpropan-1-one

• ChemBase编号: 653823
• 分子式: C14H18Cl2N2O2
• 平均质量: 317.21092
• 单一同位素质量: 316.07453319
• SMILES: N1(C(=O)C(N)(C)C)CC(c2cc(c(cc2)Cl)Cl)OCC1
• Canonical SMILES: O=C(C(N)(C)C)N1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C14H18Cl2N2O2/c1-14(2,17)13(19)18-5-6-20-12(8-18)9-3-4-10(15)11(16)7-9/h3-4,7,12H,5-6,8,17H2,1-2H3
• InChIKey: INAZBPCRWBEKCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-1-[2-(3,4-dichlorophenyl)morpholin-4-yl]-2-methylpropan-1-one
• IUPAC传统名: 2-amino-1-[2-(3,4-dichlorophenyl)morpholin-4-yl]-2-methylpropan-1-one
• 别名: 1-[2-(3,4-dichlorophenyl)morpholin-4-yl]-2-methyl-1-oxopropan-2-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.51221174
• LogD (pH = 7.4): 1.0152867
• Log P: 2.2682931
• 摩尔折射率: 79.7931 cm^3
• 极化性: 31.565895 Å^3
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.86
• 极化表面积: 55.56 Å^2
• 可自由旋转的化学键: 2