N-{[5-fluoro-7-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide

• ChemBase编号: 637586
• 分子式: C21H21FN4O2
• 平均质量: 380.4154432
• 单一同位素质量: 380.16485415
• SMILES: c12c(cc(cc1c1cnccc1)F)CC(O2)CNC(=O)CCn1nc(cc1)C
• Canonical SMILES: O=C(CCn1ccc(n1)C)NCC1Cc2c(O1)c(cc(c2)F)c1cccnc1
• InChI: InChI=1S/C21H21FN4O2/c1-14-4-7-26(25-14)8-5-20(27)24-13-18-10-16-9-17(22)11-19(21(16)28-18)15-3-2-6-23-12-15/h2-4,6-7,9,11-12,18H,5,8,10,13H2,1H3,(H,24,27)
• InChIKey: WKKDENFYADUCDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-fluoro-7-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-{[5-fluoro-7-(pyridin-3-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3-methylpyrazol-1-yl)propanamide
• 别名: N-{[5-fluoro-7-(3-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 14.653368
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9375972
• LogD (pH = 7.4): 1.9795979
• Log P: 1.9801656
• 摩尔折射率: 113.7835 cm^3
• 极化性: 40.399445 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.74
• LOG S: -5.75
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6