4-[(2-fluorophenyl)methyl]-1-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-5-one

• ChemBase编号: 578021
• 分子式: C20H18FN3O2S2
• 平均质量: 415.5042232
• 单一同位素质量: 415.08244705
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N1CCC(=O)N(Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C(c1csc(n1)c1cccs1)N1CCC(=O)N(CC1)Cc1ccccc1F
• InChI: InChI=1S/C20H18FN3O2S2/c21-15-5-2-1-4-14(15)12-24-10-9-23(8-7-18(24)25)20(26)16-13-28-19(22-16)17-6-3-11-27-17/h1-6,11,13H,7-10,12H2
• InChIKey: RHCIIMQFKYTQGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-fluorophenyl)methyl]-1-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-[(2-fluorophenyl)methyl]-1-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-5-one
• 别名: 4-(2-fluorobenzyl)-1-{[2-(2-thienyl)-1,3-thiazol-4-yl]carbonyl}-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1688552
• LogD (pH = 7.4): 3.1688552
• Log P: 3.1688552
• 摩尔折射率: 117.0173 cm^3
• 极化性: 40.757202 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.19
• LOG S: -3.04
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4