N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-(1H-pyrazol-4-yl)butanamide

• ChemBase编号: 685844
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: O1c2c(CC(C1)CNC(=O)CCCc1c[nH]nc1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)CCCc1c[nH]nc1
• InChI: InChI=1S/C18H23N3O3/c1-23-16-6-3-5-15-8-14(12-24-18(15)16)9-19-17(22)7-2-4-13-10-20-21-11-13/h3,5-6,10-11,14H,2,4,7-9,12H2,1H3,(H,19,22)(H,20,21)
• InChIKey: VBUMUKKGBTVHSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-(1H-pyrazol-4-yl)butanamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-(1H-pyrazol-4-yl)butanamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-4-(1H-pyrazol-4-yl)butanamide

理论计算性质

JChem

• Acid pKa: 14.278159
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8516935
• LogD (pH = 7.4): 1.8518355
• Log P: 1.8518374
• 摩尔折射率: 91.9091 cm^3
• 极化性: 35.14413 Å^3
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.84
• LOG S: -3.17
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 7