2-[2-chloro-4-({[2-(1-hydroxycyclopentyl)ethyl](methyl)amino}methyl)phenoxy]acetamide

• ChemBase编号: 516901
• 分子式: C17H25ClN2O3
• 平均质量: 340.845
• 单一同位素质量: 340.15537035
• SMILES: c1(c(OCC(=O)N)ccc(c1)CN(CCC1(O)CCCC1)C)Cl
• Canonical SMILES: CN(Cc1ccc(c(c1)Cl)OCC(=O)N)CCC1(O)CCCC1
• InChI: InChI=1S/C17H25ClN2O3/c1-20(9-8-17(22)6-2-3-7-17)11-13-4-5-15(14(18)10-13)23-12-16(19)21/h4-5,10,22H,2-3,6-9,11-12H2,1H3,(H2,19,21)
• InChIKey: TWZGWAZRQRNQLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-chloro-4-({[2-(1-hydroxycyclopentyl)ethyl](methyl)amino}methyl)phenoxy]acetamide
• IUPAC传统名: 2-[2-chloro-4-({[2-(1-hydroxycyclopentyl)ethyl](methyl)amino}methyl)phenoxy]acetamide
• 别名: 2-(2-chloro-4-{[[2-(1-hydroxycyclopentyl)ethyl](methyl)amino]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.231855
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.297396
• LogD (pH = 7.4): 0.42605984
• Log P: 1.680385
• 摩尔折射率: 91.236 cm^3
• 极化性: 35.787674 Å^3
• 极化表面积: 75.79 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: 2
• Log P: 1.92
• LOG S: -3.33
• 极化表面积: 75.79 Å^2
• 可自由旋转的化学键: 8