6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]-1,4-diazepan-2-one

• ChemBase编号: 850983
• 分子式: C23H25FN6O4
• 平均质量: 468.4808032
• 单一同位素质量: 468.19213153
• SMILES: N1(C(=O)Cn2nnnc2)CC(=O)N(CC(C1)OCc1c(F)cccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2ccccc2F)CN(CC1=O)C(=O)Cn1cnnn1
• InChI: InChI=1S/C23H25FN6O4/c1-33-19-8-6-17(7-9-19)10-28-11-20(34-15-18-4-2-3-5-21(18)24)12-29(13-22(28)31)23(32)14-30-16-25-26-27-30/h2-9,16,20H,10-15H2,1H3
• InChIKey: QDDSQLLVOIMOTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]-1,4-diazepan-2-one
• IUPAC传统名: 6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-4-[2-(1,2,3,4-tetrazol-1-yl)acetyl]-1,4-diazepan-2-one
• 别名: 6-[(2-fluorobenzyl)oxy]-1-(4-methoxybenzyl)-4-(1H-tetrazol-1-ylacetyl)-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 19.3991
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.8647408
• LogD (pH = 7.4): 0.8647409
• Log P: 0.8647409
• 摩尔折射率: 133.5845 cm^3
• 极化性: 45.824085 Å^3
• 极化表面积: 102.68 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: 8
• 质子供体: 0
• Log P: 3.84
• LOG S: -1.95
• 极化表面积: 102.68 Å^2
• 可自由旋转的化学键: 7