6-[(3-fluorophenyl)methoxy]-1-(2-phenylethyl)-4-[4-(1H-1,2,3,4-tetrazol-1-yl)benzoyl]-1,4-diazepan-2-one

• ChemBase编号: 403352
• 分子式: C28H27FN6O3
• 平均质量: 514.5507832
• 单一同位素质量: 514.21286697
• SMILES: N1(C(=O)c2ccc(n3nnnc3)cc2)CC(=O)N(CC(C1)OCc1cc(F)ccc1)CCc1ccccc1
• Canonical SMILES: Fc1cccc(c1)COC1CN(CC(=O)N(C1)CCc1ccccc1)C(=O)c1ccc(cc1)n1cnnn1
• InChI: InChI=1S/C28H27FN6O3/c29-24-8-4-7-22(15-24)19-38-26-16-33(14-13-21-5-2-1-3-6-21)27(36)18-34(17-26)28(37)23-9-11-25(12-10-23)35-20-30-31-32-35/h1-12,15,20,26H,13-14,16-19H2
• InChIKey: AGTLOZUADXJHKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.432669
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.1486313
• LogD (pH = 7.4): 3.1486313
• Log P: 3.1486313
• 摩尔折射率: 142.5062 cm^3
• 极化性: 53.257423 Å^3
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.88
• LOG S: -4.29
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 8