6-methoxy-N-methyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase编号: 825093
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(c(n[nH]c1)c1ccccc1)CN(C(=O)C1Cc2c(OC1)ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)CC(CO2)C(=O)N(Cc1c[nH]nc1c1ccccc1)C
• InChI: InChI=1S/C22H23N3O3/c1-25(13-18-12-23-24-21(18)15-6-4-3-5-7-15)22(26)17-10-16-11-19(27-2)8-9-20(16)28-14-17/h3-9,11-12,17H,10,13-14H2,1-2H3,(H,23,24)
• InChIKey: CUJGTCWKKIISNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-methyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC传统名: 6-methoxy-N-methyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• 别名: 6-methoxy-N-methyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-3-chromanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.470882
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2230413
• LogD (pH = 7.4): 3.2231534
• Log P: 3.2231548
• 摩尔折射率: 107.6607 cm^3
• 极化性: 42.399025 Å^3
• 极化表面积: 67.45 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: 1
• Log P: 2.98
• LOG S: -4.5
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5