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

• ChemBase编号: 511890
• 分子式: C24H24FN3O3S
• 平均质量: 453.5290632
• 单一同位素质量: 453.15224086
• SMILES: N1(C(=O)c2scnc2)CC(=O)N(CC(C1)OCc1cc(F)ccc1)CCc1ccccc1
• Canonical SMILES: Fc1cccc(c1)COC1CN(CC(=O)N(C1)CCc1ccccc1)C(=O)c1cncs1
• InChI: InChI=1S/C24H24FN3O3S/c25-20-8-4-7-19(11-20)16-31-21-13-27(10-9-18-5-2-1-3-6-18)23(29)15-28(14-21)24(30)22-12-26-17-32-22/h1-8,11-12,17,21H,9-10,13-16H2
• InChIKey: NTDVSWGZQSZHGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.431564
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9024348
• LogD (pH = 7.4): 2.902439
• Log P: 2.9024394
• 摩尔折射率: 120.5638 cm^3
• 极化性: 45.752197 Å^3
• 极化表面积: 62.74 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: 4.3
• LOG S: -4.24
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7