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

• ChemBase编号: 718518
• 分子式: C17H21N3O4
• 平均质量: 331.36634
• 单一同位素质量: 331.15320617
• SMILES: n1[nH]c(cc1CNC(=O)C1Cc2c(OC1)ccc(c2)OC)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)C1COc2c(C1)cc(cc2)OC
• InChI: InChI=1S/C17H21N3O4/c1-22-10-14-7-13(19-20-14)8-18-17(21)12-5-11-6-15(23-2)3-4-16(11)24-9-12/h3-4,6-7,12H,5,8-10H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: HFNYIJXMENCXFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 6-methoxy-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 6-methoxy-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 11.772528
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8436143
• LogD (pH = 7.4): 0.8436343
• Log P: 0.8436527
• 摩尔折射率: 88.9222 cm^3
• 极化性: 34.01545 Å^3
• 极化表面积: 85.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.53
• LOG S: -2.07
• 极化表面积: 85.47 Å^2
• 可自由旋转的化学键: 6