2-[ethyl(oxan-4-yl)amino]-N-[(2-methoxyphenyl)methyl]acetamide

• ChemBase编号: 453328
• 分子式: C17H26N2O3
• 平均质量: 306.39994
• 单一同位素质量: 306.1943427
• SMILES: N(CC(=O)NCc1c(OC)cccc1)(C1CCOCC1)CC
• Canonical SMILES: CCN(C1CCOCC1)CC(=O)NCc1ccccc1OC
• InChI: InChI=1S/C17H26N2O3/c1-3-19(15-8-10-22-11-9-15)13-17(20)18-12-14-6-4-5-7-16(14)21-2/h4-7,15H,3,8-13H2,1-2H3,(H,18,20)
• InChIKey: YTTACWWAQYAMKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[ethyl(oxan-4-yl)amino]-N-[(2-methoxyphenyl)methyl]acetamide
• IUPAC传统名: 2-[ethyl(oxan-4-yl)amino]-N-[(2-methoxyphenyl)methyl]acetamide
• 别名: 2-[ethyl(tetrahydro-2H-pyran-4-yl)amino]-N-(2-methoxybenzyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.389968
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.8727046
• LogD (pH = 7.4): -0.115191154
• Log P: 0.96968216
• 摩尔折射率: 87.0915 cm^3
• 极化性: 33.956127 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.55
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 7