6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(thiophene-3-carbonyl)-1,4-diazepan-2-one

• ChemBase编号: 639215
• 分子式: C25H25FN2O4S
• 平均质量: 468.5404032
• 单一同位素质量: 468.15190651
• SMILES: N1(C(=O)c2cscc2)CC(=O)N(CC(C1)OCc1c(F)cccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2ccccc2F)CN(CC1=O)C(=O)c1ccsc1
• InChI: InChI=1S/C25H25FN2O4S/c1-31-21-8-6-18(7-9-21)12-27-13-22(32-16-19-4-2-3-5-23(19)26)14-28(15-24(27)29)25(30)20-10-11-33-17-20/h2-11,17,22H,12-16H2,1H3
• InChIKey: ZYXAHHBFIRYMLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(thiophene-3-carbonyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-(thiophene-3-carbonyl)-1,4-diazepan-2-one
• 别名: 6-[(2-fluorobenzyl)oxy]-1-(4-methoxybenzyl)-4-(3-thienylcarbonyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.388596
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4453166
• LogD (pH = 7.4): 3.4453166
• Log P: 3.4453166
• 摩尔折射率: 124.3853 cm^3
• 极化性: 47.29588 Å^3
• 极化表面积: 59.08 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: 4
• 质子供体: 0
• Log P: 4.83
• LOG S: -3.69
• 极化表面积: 59.08 Å^2
• 可自由旋转的化学键: 6