6-(3,6-dimethyl-1-benzofuran-2-carbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridine

• ChemBase编号: 862141
• 分子式: C19H18N2O2
• 平均质量: 306.35842
• 单一同位素质量: 306.13682783
• SMILES: c1(C(=O)N2Cc3c(CC2)nccc3)oc2c(c1C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N1CCc2c(C1)cccn2
• InChI: InChI=1S/C19H18N2O2/c1-12-5-6-15-13(2)18(23-17(15)10-12)19(22)21-9-7-16-14(11-21)4-3-8-20-16/h3-6,8,10H,7,9,11H2,1-2H3
• InChIKey: KMIUFHPPOLAWKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3,6-dimethyl-1-benzofuran-2-carbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridine
• IUPAC传统名: 6-(3,6-dimethyl-1-benzofuran-2-carbonyl)-7,8-dihydro-5H-1,6-naphthyridine
• 别名: 6-[(3,6-dimethyl-1-benzofuran-2-yl)carbonyl]-5,6,7,8-tetrahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9308918
• LogD (pH = 7.4): 2.9534225
• Log P: 2.9537182
• 摩尔折射率: 88.9183 cm^3
• 极化性: 34.564857 Å^3
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.83
• LOG S: -1.7
• 极化表面积: 46.34 Å^2
• 可自由旋转的化学键: 1