7-[4-(4-ethoxy-3-methylphenyl)butanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridine-4-carbonitrile

• ChemBase编号: 572210
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: N1(C(=O)CCCc2cc(c(cc2)OCC)C)Cc2c(c(C#N)c(nc2)C)CC1
• Canonical SMILES: CCOc1ccc(cc1C)CCCC(=O)N1CCc2c(C1)cnc(c2C#N)C
• InChI: InChI=1S/C23H27N3O2/c1-4-28-22-9-8-18(12-16(22)2)6-5-7-23(27)26-11-10-20-19(15-26)14-25-17(3)21(20)13-24/h8-9,12,14H,4-7,10-11,15H2,1-3H3
• InChIKey: YTVTZLKQKZPLTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3871367
• LogD (pH = 7.4): 3.387253
• Log P: 3.3872545
• 摩尔折射率: 110.5146 cm^3
• 极化性: 42.10907 Å^3
• 极化表面积: 66.22 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: 4
• 质子供体: 0
• Log P: 2.83
• LOG S: -4.64
• 极化表面积: 66.22 Å^2
• 可自由旋转的化学键: 6