N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-(4-oxo-1,4-dihydroquinolin-1-yl)acetamide

• ChemBase编号: 862515
• 分子式: C21H20N2O3
• 平均质量: 348.3951
• 单一同位素质量: 348.14739251
• SMILES: n1(c2c(c(=O)cc1)cccc2)CC(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(Cn1ccc(=O)c2c1cccc2)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C21H20N2O3/c24-19-9-10-23(18-7-3-2-6-17(18)19)13-21(25)22-12-15-11-16-5-1-4-8-20(16)26-14-15/h1-10,15H,11-14H2,(H,22,25)
• InChIKey: RPZZUNDGCOYWIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-(4-oxo-1,4-dihydroquinolin-1-yl)acetamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-(4-oxoquinolin-1-yl)acetamide
• 别名: N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-(4-oxoquinolin-1(4H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.331681
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4690385
• LogD (pH = 7.4): 2.4690387
• Log P: 2.4690387
• 摩尔折射率: 100.529 cm^3
• 极化性: 37.86682 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.66
• LOG S: -3.16
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 4