[2-(dimethylamino)ethyl](methyl)(2-{[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]oxy}hex-5-en-1-yl)amine

• ChemBase编号: 432000
• 分子式: C19H29N5O2
• 平均质量: 359.46586
• 单一同位素质量: 359.23212519
• SMILES: n1c(onc1C)c1cc(ncc1)OC(CN(CCN(C)C)C)CCC=C
• Canonical SMILES: C=CCCC(Oc1nccc(c1)c1onc(n1)C)CN(CCN(C)C)C
• InChI: InChI=1S/C19H29N5O2/c1-6-7-8-17(14-24(5)12-11-23(3)4)25-18-13-16(9-10-20-18)19-21-15(2)22-26-19/h6,9-10,13,17H,1,7-8,11-12,14H2,2-5H3
• InChIKey: BGKCJOBNXMIVCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(dimethylamino)ethyl](methyl)(2-{[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]oxy}hex-5-en-1-yl)amine
• IUPAC传统名: [2-(dimethylamino)ethyl](methyl)(2-{[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]oxy}hex-5-en-1-yl)amine
• 别名: N,N,N'-trimethyl-N'-(2-{[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]oxy}hex-5-en-1-yl)ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.54364336
• LogD (pH = 7.4): 1.1395581
• Log P: 3.0413349
• 摩尔折射率: 115.247 cm^3
• 极化性: 40.33416 Å^3
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.22
• LOG S: -3.56
• 极化表面积: 67.52 Å^2
• 可自由旋转的化学键: 11