2-(2,4-dichlorophenoxy)-N-(1,4-oxazepan-6-ylmethyl)acetamide

• ChemBase编号: 405265
• 分子式: C14H18Cl2N2O3
• 平均质量: 333.21032
• 单一同位素质量: 332.06944781
• SMILES: c1(cc(ccc1OCC(=O)NCC1CNCCOC1)Cl)Cl
• Canonical SMILES: O=C(COc1ccc(cc1Cl)Cl)NCC1CNCCOC1
• InChI: InChI=1S/C14H18Cl2N2O3/c15-11-1-2-13(12(16)5-11)21-9-14(19)18-7-10-6-17-3-4-20-8-10/h1-2,5,10,17H,3-4,6-9H2,(H,18,19)
• InChIKey: GGGFYOGFVRUPMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dichlorophenoxy)-N-(1,4-oxazepan-6-ylmethyl)acetamide
• IUPAC传统名: 2-(2,4-dichlorophenoxy)-N-(1,4-oxazepan-6-ylmethyl)acetamide
• 别名: 2-(2,4-dichlorophenoxy)-N-(1,4-oxazepan-6-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.611461
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7940731
• LogD (pH = 7.4): -0.7586921
• Log P: 1.3892627
• 摩尔折射率: 81.2906 cm^3
• 极化性: 32.277786 Å^3
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.61
• LOG S: -3.0
• 极化表面积: 59.59 Å^2
• 可自由旋转的化学键: 5