4-(5-acetylthiophene-2-carbonyl)-6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one

• ChemBase编号: 744776
• 分子式: C27H27FN2O4S
• 平均质量: 494.5776832
• 单一同位素质量: 494.16755657
• SMILES: N1(C(=O)c2sc(cc2)C(=O)C)CC(=O)N(CC(C1)OCc1cc(F)ccc1)CCc1ccccc1
• Canonical SMILES: Fc1cccc(c1)COC1CN(CCc2ccccc2)C(=O)CN(C1)C(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C27H27FN2O4S/c1-19(31)24-10-11-25(35-24)27(33)30-16-23(34-18-21-8-5-9-22(28)14-21)15-29(26(32)17-30)13-12-20-6-3-2-4-7-20/h2-11,14,23H,12-13,15-18H2,1H3
• InChIKey: FTOLGTPIJJZSBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-acetylthiophene-2-carbonyl)-6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one
• IUPAC传统名: 4-(5-acetylthiophene-2-carbonyl)-6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-1,4-diazepan-2-one
• 别名: 4-[(5-acetyl-2-thienyl)carbonyl]-6-[(3-fluorobenzyl)oxy]-1-(2-phenylethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 14.68376
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7141755
• LogD (pH = 7.4): 3.7141755
• Log P: 3.7141755
• 摩尔折射率: 132.6481 cm^3
• 极化性: 50.371517 Å^3
• 极化表面积: 66.92 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: 0
• Log P: 5.0
• LOG S: -5.21
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 8