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

• ChemBase编号: 762529
• 分子式: C16H19N3O2
• 平均质量: 285.34096
• 单一同位素质量: 285.14772686
• SMILES: c1(c([nH]nc1C)C)CNC(=O)C1Cc2c(OC1)cccc2
• Canonical SMILES: O=C(C1COc2c(C1)cccc2)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H19N3O2/c1-10-14(11(2)19-18-10)8-17-16(20)13-7-12-5-3-4-6-15(12)21-9-13/h3-6,13H,7-9H2,1-2H3,(H,17,20)(H,18,19)
• InChIKey: QSPJDFWQXFUEHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.793079
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4521782
• LogD (pH = 7.4): 1.45497
• Log P: 1.4550058
• 摩尔折射率: 81.2778 cm^3
• 极化性: 30.616728 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.74
• LOG S: -2.77
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 3