N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 751191
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: C1(C(=O)N(Cc2n[nH]c(c2)COC)C)Cc2c(OC1)cccc2
• Canonical SMILES: COCc1[nH]nc(c1)CN(C(=O)C1COc2c(C1)cccc2)C
• InChI: InChI=1S/C17H21N3O3/c1-20(9-14-8-15(11-22-2)19-18-14)17(21)13-7-12-5-3-4-6-16(12)23-10-13/h3-6,8,13H,7,9-11H2,1-2H3,(H,18,19)
• InChIKey: GQTRTUUHKCHCRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methyl-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-N-methylchromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.776047
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.224962
• LogD (pH = 7.4): 1.2249818
• Log P: 1.225
• 摩尔折射率: 87.3557 cm^3
• 极化性: 33.315517 Å^3
• 极化表面积: 67.45 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: 0.85
• LOG S: -2.23
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5