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

• ChemBase编号: 586918
• 分子式: C22H22FN3O3S
• 平均质量: 427.4917832
• 单一同位素质量: 427.1365908
• SMILES: c1(c2c3c(cc(c2)F)CC(O3)CNC(=O)CCn2nc(cc2)C)sc(cc1)C(=O)C
• Canonical SMILES: O=C(CCn1ccc(n1)C)NCC1Cc2c(O1)c(cc(c2)F)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C22H22FN3O3S/c1-13-5-7-26(25-13)8-6-21(28)24-12-17-10-15-9-16(23)11-18(22(15)29-17)20-4-3-19(30-20)14(2)27/h3-5,7,9,11,17H,6,8,10,12H2,1-2H3,(H,24,28)
• InChIKey: NYQIHVNVVFNWGY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3-methyl-1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3-methylpyrazol-1-yl)propanamide
• 别名: N-{[7-(5-acetyl-2-thienyl)-5-fluoro-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: 14.3333235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6639981
• LogD (pH = 7.4): 2.6650593
• Log P: 2.665073
• 摩尔折射率: 123.0172 cm^3
• 极化性: 43.741 Å^3
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.85
• LOG S: -6.6
• 极化表面积: 73.22 Å^2
• 可自由旋转的化学键: 7