(2-{4-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]phenoxy}ethyl)dimethylamine

• ChemBase编号: 580449
• 分子式: C17H26N2O
• 平均质量: 274.40114
• 单一同位素质量: 274.20451346
• SMILES: N1(Cc2ccc(cc2)OCCN(C)C)C(C=CC1)CC
• Canonical SMILES: CCC1C=CCN1Cc1ccc(cc1)OCCN(C)C
• InChI: InChI=1S/C17H26N2O/c1-4-16-6-5-11-19(16)14-15-7-9-17(10-8-15)20-13-12-18(2)3/h5-10,16H,4,11-14H2,1-3H3
• InChIKey: XXCIXSTVHSDRRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{4-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]phenoxy}ethyl)dimethylamine
• IUPAC传统名: (2-{4-[(2-ethyl-2,5-dihydropyrrol-1-yl)methyl]phenoxy}ethyl)dimethylamine
• 别名: (2-{4-[(2-ethyl-2,5-dihydro-1H-pyrrol-1-yl)methyl]phenoxy}ethyl)dimethylamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.086976
• LogD (pH = 7.4): 0.27180445
• Log P: 3.070404
• 摩尔折射率: 86.3754 cm^3
• 极化性: 33.383224 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 2.85
• LOG S: -2.63
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7