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

• ChemBase编号: 684882
• 分子式: C17H18FN3O2S
• 平均质量: 347.4071232
• 单一同位素质量: 347.11037605
• SMILES: c1(nc(sc1)C)C(=O)N1CCC(=O)N(Cc2cc(F)ccc2)CC1
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CCC1=O)C(=O)c1csc(n1)C
• InChI: InChI=1S/C17H18FN3O2S/c1-12-19-15(11-24-12)17(23)20-6-5-16(22)21(8-7-20)10-13-3-2-4-14(18)9-13/h2-4,9,11H,5-8,10H2,1H3
• InChIKey: USXWRPSJYCRAFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-fluorophenyl)methyl]-1-(2-methyl-1,3-thiazole-4-carbonyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(3-fluorophenyl)methyl]-1-(2-methyl-1,3-thiazole-4-carbonyl)-1,4-diazepan-5-one
• 别名: 4-(3-fluorobenzyl)-1-[(2-methyl-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): 1.4899988
• LogD (pH = 7.4): 1.4900017
• Log P: 1.4900018
• 摩尔折射率: 89.4665 cm^3
• 极化性: 33.59009 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.71
• LOG S: -2.26
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 3