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

• ChemBase编号: 424656
• 分子式: C25H24FNO4S
• 平均质量: 453.5257632
• 单一同位素质量: 453.14100747
• SMILES: c1(c2c3c(cc(c2)F)CC(O3)CNC(=O)CCc2cc(OC)ccc2)sc(cc1)C(=O)C
• Canonical SMILES: COc1cccc(c1)CCC(=O)NCC1Cc2c(O1)c(cc(c2)F)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C25H24FNO4S/c1-15(28)22-7-8-23(32-22)21-13-18(26)11-17-12-20(31-25(17)21)14-27-24(29)9-6-16-4-3-5-19(10-16)30-2/h3-5,7-8,10-11,13,20H,6,9,12,14H2,1-2H3,(H,27,29)
• InChIKey: QZIVQGIZUJNYNV-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-methoxyphenyl)propanamide
• IUPAC传统名: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3-methoxyphenyl)propanamide
• 别名: N-{[7-(5-acetyl-2-thienyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(3-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.428144
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.315492
• LogD (pH = 7.4): 4.315492
• Log P: 4.3154926
• 摩尔折射率: 121.1101 cm^3
• 极化性: 47.66404 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.8
• LOG S: -6.84
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 7