6-[(1-{[2-(dimethylamino)ethyl](methyl)amino}hex-5-en-2-yl)oxy]-N,N-dimethylpyridine-3-carboxamide

• ChemBase编号: 824679
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: C(=O)(c1cnc(OC(CN(CCN(C)C)C)CCC=C)cc1)N(C)C
• Canonical SMILES: C=CCCC(Oc1ccc(cn1)C(=O)N(C)C)CN(CCN(C)C)C
• InChI: InChI=1S/C19H32N4O2/c1-7-8-9-17(15-23(6)13-12-21(2)3)25-18-11-10-16(14-20-18)19(24)22(4)5/h7,10-11,14,17H,1,8-9,12-13,15H2,2-6H3
• InChIKey: FTEWAWLICQLEPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1-{[2-(dimethylamino)ethyl](methyl)amino}hex-5-en-2-yl)oxy]-N,N-dimethylpyridine-3-carboxamide
• IUPAC传统名: 6-[(1-{[2-(dimethylamino)ethyl](methyl)amino}hex-5-en-2-yl)oxy]-N,N-dimethylpyridine-3-carboxamide
• 别名: 6-[(1-{[[2-(dimethylamino)ethyl](methyl)amino]methyl}pent-4-en-1-yl)oxy]-N,N-dimethylnicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4460256
• LogD (pH = 7.4): 0.1519188
• Log P: 2.051888
• 摩尔折射率: 103.7767 cm^3
• 极化性: 39.69521 Å^3
• 极化表面积: 48.91 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: 5
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.58
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 11