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

• ChemBase编号: 404118
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(c(c(nn1C)C)c1c(OC)cccc1)NC(=O)C1Oc2c(CC1)cccc2
• Canonical SMILES: COc1ccccc1c1c(C)nn(c1NC(=O)C1CCc2c(O1)cccc2)C
• InChI: InChI=1S/C22H23N3O3/c1-14-20(16-9-5-7-11-18(16)27-3)21(25(2)24-14)23-22(26)19-13-12-15-8-4-6-10-17(15)28-19/h4-11,19H,12-13H2,1-3H3,(H,23,26)
• InChIKey: LCXZUMWQEFNMPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.296802
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5620346
• LogD (pH = 7.4): 3.5623393
• Log P: 3.5623486
• 摩尔折射率: 118.8866 cm^3
• 极化性: 42.23844 Å^3
• 极化表面积: 65.38 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: 4
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.53
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 4