N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(5-methyl-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 398338
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: n1(CC(=O)NCC2Cc3c(OC2)cc(cc3)OC)nccc1C
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)Cn1nccc1C
• InChI: InChI=1S/C17H21N3O3/c1-12-5-6-19-20(12)10-17(21)18-9-13-7-14-3-4-15(22-2)8-16(14)23-11-13/h3-6,8,13H,7,9-11H2,1-2H3,(H,18,21)
• InChIKey: DDGIXBVSMCTWBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(5-methyl-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-2-(5-methylpyrazol-1-yl)acetamide
• 别名: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-2-(5-methyl-1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.926286
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1258496
• LogD (pH = 7.4): 1.1261684
• Log P: 1.1261724
• 摩尔折射率: 97.8498 cm^3
• 极化性: 33.228527 Å^3
• 极化表面积: 65.38 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: 1.64
• LOG S: -2.9
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5