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

• ChemBase编号: 433657
• 分子式: C22H23N3O2
• 平均质量: 361.43692
• 单一同位素质量: 361.17902699
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NC2Cc3c(OC2)cccc3)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)NC1COc2c(C1)cccc2
• InChI: InChI=1S/C22H23N3O2/c1-15-11-16(2)25(24-15)13-17-7-9-18(10-8-17)22(26)23-20-12-19-5-3-4-6-21(19)27-14-20/h3-11,20H,12-14H2,1-2H3,(H,23,26)
• InChIKey: QLJBHAVZJFRBLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.114323
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2717638
• LogD (pH = 7.4): 3.274497
• Log P: 3.274532
• 摩尔折射率: 116.8223 cm^3
• 极化性: 39.908276 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.67
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4