N-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetamide

• ChemBase编号: 469161
• 分子式: C17H18N2O3
• 平均质量: 298.33642
• 单一同位素质量: 298.13174245
• SMILES: C(=O)(c1n(ccc1)C)C(=O)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C(=O)c1cccn1C)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C17H18N2O3/c1-19-8-4-6-14(19)16(20)17(21)18-10-12-9-13-5-2-3-7-15(13)22-11-12/h2-8,12H,9-11H2,1H3,(H,18,21)
• InChIKey: JNRQQOYWXJCCHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.853989
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9192419
• LogD (pH = 7.4): 1.9192406
• Log P: 1.9192419
• 摩尔折射率: 82.9796 cm^3
• 极化性: 31.654406 Å^3
• 极化表面积: 60.33 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: 1.61
• LOG S: -2.75
• 极化表面积: 60.33 Å^2
• 可自由旋转的化学键: 4