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

• ChemBase编号: 540066
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: n1(nccc1)c1ccc(CNC(=O)C2Cc3c(OC2)c(OC)ccc3)cc1
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)NCc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H21N3O3/c1-26-19-5-2-4-16-12-17(14-27-20(16)19)21(25)22-13-15-6-8-18(9-7-15)24-11-3-10-23-24/h2-11,17H,12-14H2,1H3,(H,22,25)
• InChIKey: LGJBGOBPJLDRIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 8-methoxy-N-{[4-(pyrazol-1-yl)phenyl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 8-methoxy-N-[4-(1H-pyrazol-1-yl)benzyl]-3-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.094196
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7479804
• LogD (pH = 7.4): 2.7480369
• Log P: 2.7480376
• 摩尔折射率: 102.6741 cm^3
• 极化性: 39.874992 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: 2.44
• LOG S: -3.93
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5