N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 548654
• 分子式: C21H20N2O3
• 平均质量: 348.3951
• 单一同位素质量: 348.14739251
• SMILES: c1(c(=O)c2c(n(c1)C)cccc2)C(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(c1cn(C)c2c(c1=O)cccc2)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C21H20N2O3/c1-23-12-17(20(24)16-7-3-4-8-18(16)23)21(25)22-11-14-10-15-6-2-5-9-19(15)26-13-14/h2-9,12,14H,10-11,13H2,1H3,(H,22,25)
• InChIKey: VJSGMZGUGBODBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-1-methyl-4-oxoquinoline-3-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-1-methyl-4-oxo-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.038496
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5782943
• LogD (pH = 7.4): 2.5782986
• Log P: 2.5782986
• 摩尔折射率: 100.5187 cm^3
• 极化性: 37.86578 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.65
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 3