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

• ChemBase编号: 560688
• 分子式: C23H27FN2O3S
• 平均质量: 430.5354832
• 单一同位素质量: 430.17264195
• SMILES: c1(c2c3c(cc(c2)F)CC(O3)CNC(=O)C2N(C)CCCCC2)sc(cc1)C(=O)C
• Canonical SMILES: Fc1cc2CC(Oc2c(c1)c1ccc(s1)C(=O)C)CNC(=O)C1CCCCCN1C
• InChI: InChI=1S/C23H27FN2O3S/c1-14(27)20-7-8-21(30-20)18-12-16(24)10-15-11-17(29-22(15)18)13-25-23(28)19-6-4-3-5-9-26(19)2/h7-8,10,12,17,19H,3-6,9,11,13H2,1-2H3,(H,25,28)
• InChIKey: SIYDXNJPITUCCD-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}-1-methylazepane-2-carboxamide
• IUPAC传统名: N-{[7-(5-acetylthiophen-2-yl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methylazepane-2-carboxamide
• 别名: N-{[7-(5-acetyl-2-thienyl)-5-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methyl-2-azepanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.318456
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0984224
• LogD (pH = 7.4): 2.865442
• Log P: 3.5926447
• 摩尔折射率: 115.2413 cm^3
• 极化性: 45.56023 Å^3
• 极化表面积: 58.64 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: 4.97
• LOG S: -4.85
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5