2-(2,5-dimethylphenoxy)-N-[2-(pyrrolidin-1-yl)ethyl]propanamide

• ChemBase编号: 379159
• 分子式: C17H26N2O2
• 平均质量: 290.40054
• 单一同位素质量: 290.19942808
• SMILES: c1(OC(C(=O)NCCN2CCCC2)C)c(ccc(c1)C)C
• Canonical SMILES: CC(C(=O)NCCN1CCCC1)Oc1cc(C)ccc1C
• InChI: InChI=1S/C17H26N2O2/c1-13-6-7-14(2)16(12-13)21-15(3)17(20)18-8-11-19-9-4-5-10-19/h6-7,12,15H,4-5,8-11H2,1-3H3,(H,18,20)
• InChIKey: YLMBPZPQSXYSHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dimethylphenoxy)-N-[2-(pyrrolidin-1-yl)ethyl]propanamide
• IUPAC传统名: 2-(2,5-dimethylphenoxy)-N-[2-(pyrrolidin-1-yl)ethyl]propanamide
• 别名: 2-(2,5-dimethylphenoxy)-N-(2-pyrrolidin-1-ylethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.460189
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.021349655
• LogD (pH = 7.4): 1.7936059
• Log P: 2.7303402
• 摩尔折射率: 85.4611 cm^3
• 极化性: 33.114437 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.39
• LOG S: -4.21
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6