N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetamide

• ChemBase编号: 646235
• 分子式: C18H20N2O4
• 平均质量: 328.3624
• 单一同位素质量: 328.14230713
• SMILES: C(=O)(c1n(ccc1)C)C(=O)NCC1Cc2c(OC1)c(OC)ccc2
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)C(=O)c1cccn1C
• InChI: InChI=1S/C18H20N2O4/c1-20-8-4-6-14(20)16(21)18(22)19-10-12-9-13-5-3-7-15(23-2)17(13)24-11-12/h3-8,12H,9-11H2,1-2H3,(H,19,22)
• InChIKey: BRDNDYZGHOTXSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(1-methylpyrrol-2-yl)-2-oxoacetamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetamide

理论计算性质

JChem

• Acid pKa: 12.708151
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7615707
• LogD (pH = 7.4): 1.7615688
• Log P: 1.7615707
• 摩尔折射率: 89.4428 cm^3
• 极化性: 34.188065 Å^3
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.43
• LOG S: -2.82
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5