4-({1-[(furan-3-ylmethyl)(methyl)amino]hex-5-en-2-yl}oxy)-2-methoxypyridine-3-carbonitrile

• ChemBase编号: 607672
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c1(c(OC(CN(Cc2cocc2)C)CCC=C)ccnc1OC)C#N
• Canonical SMILES: C=CCCC(Oc1ccnc(c1C#N)OC)CN(Cc1cocc1)C
• InChI: InChI=1S/C19H23N3O3/c1-4-5-6-16(13-22(2)12-15-8-10-24-14-15)25-18-7-9-21-19(23-3)17(18)11-20/h4,7-10,14,16H,1,5-6,12-13H2,2-3H3
• InChIKey: QGESXQCHQYIYBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({1-[(furan-3-ylmethyl)(methyl)amino]hex-5-en-2-yl}oxy)-2-methoxypyridine-3-carbonitrile
• IUPAC传统名: 4-({1-[(furan-3-ylmethyl)(methyl)amino]hex-5-en-2-yl}oxy)-2-methoxypyridine-3-carbonitrile
• 别名: 4-[(1-{[(3-furylmethyl)(methyl)amino]methyl}pent-4-en-1-yl)oxy]-2-methoxynicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.60166353
• LogD (pH = 7.4): 2.37453
• Log P: 3.2983944
• 摩尔折射率: 96.1966 cm^3
• 极化性: 36.937164 Å^3
• 极化表面积: 71.52 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.42
• LOG S: -4.72
• 极化表面积: 71.52 Å^2
• 可自由旋转的化学键: 10