N-cyclopentyl-N'-[2-(2-ethoxyphenoxy)ethyl]-N'-methylethanediamide

• ChemBase编号: 820331
• 分子式: C18H26N2O4
• 平均质量: 334.41004
• 单一同位素质量: 334.18925732
• SMILES: C(=O)(C(=O)N(CCOc1c(OCC)cccc1)C)NC1CCCC1
• Canonical SMILES: CCOc1ccccc1OCCN(C(=O)C(=O)NC1CCCC1)C
• InChI: InChI=1S/C18H26N2O4/c1-3-23-15-10-6-7-11-16(15)24-13-12-20(2)18(22)17(21)19-14-8-4-5-9-14/h6-7,10-11,14H,3-5,8-9,12-13H2,1-2H3,(H,19,21)
• InChIKey: HXMSMNKXMXCNJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-N'-[2-(2-ethoxyphenoxy)ethyl]-N'-methylethanediamide
• IUPAC传统名: N-cyclopentyl-N'-[2-(2-ethoxyphenoxy)ethyl]-N'-methylethanediamide
• 别名: N'-cyclopentyl-N-[2-(2-ethoxyphenoxy)ethyl]-N-methylethanediamide

理论计算性质

Provided by Chembridge

• Log P: 2.93
• LOG S: -4.14
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 4
• 质子供体: 1

JChem

• 摩尔折射率: 90.9503 cm^3
• 极化性: 35.488228 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 12.586669
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9912795
• LogD (pH = 7.4): 1.9912771
• Log P: 1.9912796