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

• ChemBase编号: 637765
• 分子式: C27H27FN2O4S
• 平均质量: 494.5776832
• 单一同位素质量: 494.16755657
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2cc(F)ccc2)CCc2ccccc2)cc(sc1)C(=O)C
• Canonical SMILES: Fc1cccc(c1)COC1CN(CCc2ccccc2)C(=O)CN(C1)C(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C27H27FN2O4S/c1-19(31)25-13-22(18-35-25)27(33)30-15-24(34-17-21-8-5-9-23(28)12-21)14-29(26(32)16-30)11-10-20-6-3-2-4-7-20/h2-9,12-13,18,24H,10-11,14-17H2,1H3
• InChIKey: WOCNQUFIPAWELW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.763042
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5817358
• LogD (pH = 7.4): 3.5817358
• Log P: 3.5817358
• 摩尔折射率: 132.864 cm^3
• 极化性: 50.366047 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: -4.5
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 8