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

• ChemBase编号: 511045
• 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)cc(cc3)OC)cc1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)C(=O)NCc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C21H21N3O3/c1-26-19-8-5-16-11-17(14-27-20(16)12-19)21(25)22-13-15-3-6-18(7-4-15)24-10-2-9-23-24/h2-10,12,17H,11,13-14H2,1H3,(H,22,25)
• InChIKey: VERRNUFUBYUVEO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methoxy-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 7-methoxy-N-{[4-(pyrazol-1-yl)phenyl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 7-methoxy-N-[4-(1H-pyrazol-1-yl)benzyl]chromane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.083714
• 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: 39.87345 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: 2.42
• LOG S: -3.92
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5