6-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

• ChemBase编号: 610191
• 分子式: C19H15N3O3
• 平均质量: 333.3407
• 单一同位素质量: 333.11134136
• SMILES: c12c(=O)n(ccc1[nH]c(=O)c(c2)C#N)CC1c2c(CCO1)cccc2
• Canonical SMILES: N#Cc1cc2c([nH]c1=O)ccn(c2=O)CC1OCCc2c1cccc2
• InChI: InChI=1S/C19H15N3O3/c20-10-13-9-15-16(21-18(13)23)5-7-22(19(15)24)11-17-14-4-2-1-3-12(14)6-8-25-17/h1-5,7,9,17H,6,8,11H2,(H,21,23)
• InChIKey: LFUHGGWJTPSXTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile
• IUPAC传统名: 6-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2,5-dioxo-1H-1,6-naphthyridine-3-carbonitrile
• 别名: 6-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2,5-dioxo-1,2,5,6-tetrahydro-1,6-naphthyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 8.840513
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7976415
• LogD (pH = 7.4): 0.78413874
• Log P: 0.7978172
• 摩尔折射率: 93.2992 cm^3
• 极化性: 34.245167 Å^3
• 极化表面积: 82.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.41
• 极化表面积: 87.88 Å^2
• 可自由旋转的化学键: 2