7-[2-(3-ethoxyphenoxy)ethyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile

• ChemBase编号: 386011
• 分子式: C20H23N3O2
• 平均质量: 337.41552
• 单一同位素质量: 337.17902699
• SMILES: c1(c2c(CN(CC2)CCOc2cc(OCC)ccc2)cnc1C)C#N
• Canonical SMILES: CCOc1cccc(c1)OCCN1CCc2c(C1)cnc(c2C#N)C
• InChI: InChI=1S/C20H23N3O2/c1-3-24-17-5-4-6-18(11-17)25-10-9-23-8-7-19-16(14-23)13-22-15(2)20(19)12-21/h4-6,11,13H,3,7-10,14H2,1-2H3
• InChIKey: JRUJWROTPLZYAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(3-ethoxyphenoxy)ethyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile
• IUPAC传统名: 7-[2-(3-ethoxyphenoxy)ethyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
• 别名: 7-[2-(3-ethoxyphenoxy)ethyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9240237
• LogD (pH = 7.4): 2.3775392
• Log P: 2.5675113
• 摩尔折射率: 97.8305 cm^3
• 极化性: 37.580757 Å^3
• 极化表面积: 58.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.44
• LOG S: -3.86
• 极化表面积: 58.38 Å^2
• 可自由旋转的化学键: 6