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

• ChemBase编号: 505468
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: O1c2c(CC(C1)CNC(=O)c1ccc(c3n[nH]cc3)cc1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C21H21N3O3/c1-26-19-4-2-3-17-11-14(13-27-20(17)19)12-22-21(25)16-7-5-15(6-8-16)18-9-10-23-24-18/h2-10,14H,11-13H2,1H3,(H,22,25)(H,23,24)
• InChIKey: UNKADAMJBDNUID-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-3-yl)benzamide
• IUPAC传统名: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-4-(1H-pyrazol-3-yl)benzamide
• 别名: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-4-(1H-pyrazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.380168
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0154612
• LogD (pH = 7.4): 3.0156083
• Log P: 3.0156102
• 摩尔折射率: 103.4199 cm^3
• 极化性: 40.34158 Å^3
• 极化表面积: 76.24 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: 2
• Log P: 2.92
• LOG S: -4.34
• 极化表面积: 76.24 Å^2
• 可自由旋转的化学键: 5