[2-(2-methoxy-6-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl}phenoxy)ethyl]dimethylamine

• ChemBase编号: 318727
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c1(nonc1C)C1N(Cc2c(c(OC)ccc2)OCCN(C)C)CCC1
• Canonical SMILES: COc1cccc(c1OCCN(C)C)CN1CCCC1c1nonc1C
• InChI: InChI=1S/C19H28N4O3/c1-14-18(21-26-20-14)16-8-6-10-23(16)13-15-7-5-9-17(24-4)19(15)25-12-11-22(2)3/h5,7,9,16H,6,8,10-13H2,1-4H3
• InChIKey: OIXHCJDDQJRHFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(2-methoxy-6-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl}phenoxy)ethyl]dimethylamine
• IUPAC传统名: [2-(2-methoxy-6-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl}phenoxy)ethyl]dimethylamine
• 别名: 2-(2-methoxy-6-{[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]methyl}phenoxy)-N,N-dimethylethanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.3826263
• LogD (pH = 7.4): 0.38693786
• Log P: 1.7618588
• 摩尔折射率: 101.885 cm^3
• 极化性: 38.893185 Å^3
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.37
• LOG S: -2.84
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 8