N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide

• ChemBase编号: 355824
• 分子式: C20H19N3O2
• 平均质量: 333.38376
• 单一同位素质量: 333.14772686
• SMILES: n1c(cc([nH]1)CN(C(=O)C1Oc2c(C1)cccc2)C)c1ccccc1
• Canonical SMILES: O=C(C1Cc2c(O1)cccc2)N(Cc1[nH]nc(c1)c1ccccc1)C
• InChI: InChI=1S/C20H19N3O2/c1-23(20(24)19-11-15-9-5-6-10-18(15)25-19)13-16-12-17(22-21-16)14-7-3-2-4-8-14/h2-10,12,19H,11,13H2,1H3,(H,21,22)
• InChIKey: VVIWLYVGPKVXEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
• IUPAC传统名: N-methyl-N-[(5-phenyl-2H-pyrazol-3-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
• 别名: N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.102864
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1674166
• LogD (pH = 7.4): 3.1675444
• Log P: 3.167546
• 摩尔折射率: 96.218 cm^3
• 极化性: 38.052296 Å^3
• 极化表面积: 58.22 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: 2.47
• LOG S: -3.74
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4