N-[2-(2-chloro-6-methylphenoxy)ethyl]-1-methylazepane-2-carboxamide

• ChemBase编号: 418183
• 分子式: C17H25ClN2O2
• 平均质量: 324.8456
• 单一同位素质量: 324.16045573
• SMILES: N1(C(C(=O)NCCOc2c(Cl)cccc2C)CCCCC1)C
• Canonical SMILES: CN1CCCCCC1C(=O)NCCOc1c(C)cccc1Cl
• InChI: InChI=1S/C17H25ClN2O2/c1-13-7-6-8-14(18)16(13)22-12-10-19-17(21)15-9-4-3-5-11-20(15)2/h6-8,15H,3-5,9-12H2,1-2H3,(H,19,21)
• InChIKey: HAMCRTDLVDUMAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chloro-6-methylphenoxy)ethyl]-1-methylazepane-2-carboxamide
• IUPAC传统名: N-[2-(2-chloro-6-methylphenoxy)ethyl]-1-methylazepane-2-carboxamide
• 别名: N-[2-(2-chloro-6-methylphenoxy)ethyl]-1-methylazepane-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.774326
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7554873
• LogD (pH = 7.4): 2.5290525
• Log P: 3.353293
• 摩尔折射率: 89.6781 cm^3
• 极化性: 35.07871 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.11
• LOG S: -4.22
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5