methyl 3-(cyclobutylmethoxy)-5-(5,6,7,8-tetrahydro-1,6-naphthyridine-6-carbonyl)benzoate

• ChemBase编号: 694440
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: N1(C(=O)c2cc(C(=O)OC)cc(c2)OCC2CCC2)Cc2c(CC1)nccc2
• Canonical SMILES: COC(=O)c1cc(OCC2CCC2)cc(c1)C(=O)N1CCc2c(C1)cccn2
• InChI: InChI=1S/C22H24N2O4/c1-27-22(26)18-10-17(11-19(12-18)28-14-15-4-2-5-15)21(25)24-9-7-20-16(13-24)6-3-8-23-20/h3,6,8,10-12,15H,2,4-5,7,9,13-14H2,1H3
• InChIKey: AKFXRXRDEXKSQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(cyclobutylmethoxy)-5-(5,6,7,8-tetrahydro-1,6-naphthyridine-6-carbonyl)benzoate
• IUPAC传统名: methyl 3-(cyclobutylmethoxy)-5-(7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl)benzoate
• 别名: methyl 3-(cyclobutylmethoxy)-5-(7,8-dihydro-1,6-naphthyridin-6(5H)-ylcarbonyl)benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8958757
• LogD (pH = 7.4): 2.918407
• Log P: 2.9187026
• 摩尔折射率: 105.1488 cm^3
• 极化性: 40.231895 Å^3
• 极化表面积: 68.73 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: 3.08
• LOG S: -3.3
• 极化表面积: 68.73 Å^2
• 可自由旋转的化学键: 6