6-(6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridine

• ChemBase编号: 787083
• 分子式: C19H20N2O3
• 平均质量: 324.3737
• 单一同位素质量: 324.14739251
• SMILES: N1(C(=O)C2Cc3c(OC2)ccc(c3)OC)Cc2c(CC1)nccc2
• Canonical SMILES: COc1ccc2c(c1)CC(CO2)C(=O)N1CCc2c(C1)cccn2
• InChI: InChI=1S/C19H20N2O3/c1-23-16-4-5-18-14(10-16)9-15(12-24-18)19(22)21-8-6-17-13(11-21)3-2-7-20-17/h2-5,7,10,15H,6,8-9,11-12H2,1H3
• InChIKey: IEAPVWZBSQKOBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridine
• IUPAC传统名: 6-(6-methoxy-3,4-dihydro-2H-1-benzopyran-3-carbonyl)-7,8-dihydro-5H-1,6-naphthyridine
• 别名: 6-[(6-methoxy-3,4-dihydro-2H-chromen-3-yl)carbonyl]-5,6,7,8-tetrahydro-1,6-naphthyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.715104
• LogD (pH = 7.4): 1.737639
• Log P: 1.7379346
• 摩尔折射率: 89.784 cm^3
• 极化性: 34.852993 Å^3
• 极化表面积: 51.66 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: 0
• Log P: 2.07
• LOG S: -2.03
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 2