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

• ChemBase编号: 471231
• 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(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CCC1=O)C(=O)c1csc(n1)c1cccs1
• InChI: InChI=1S/C20H18FN3O2S2/c21-15-4-1-3-14(11-15)12-24-9-8-23(7-6-18(24)25)20(26)16-13-28-19(22-16)17-5-2-10-27-17/h1-5,10-11,13H,6-9,12H2
• InChIKey: YLRVSNHECHHULN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-fluorophenyl)methyl]-1-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-[(3-fluorophenyl)methyl]-1-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]-1,4-diazepan-5-one
• 别名: 4-(3-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: 40.757328 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: -3.45
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4