2-(dimethyl-1,3-thiazol-5-yl)-1-{4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 842496
• 分子式: C19H24FN3OS
• 平均质量: 361.4767632
• 单一同位素质量: 361.16241162
• SMILES: c1(CC(=O)N2CCN(Cc3cc(F)ccc3)CCC2)sc(nc1C)C
• Canonical SMILES: Fc1cccc(c1)CN1CCCN(CC1)C(=O)Cc1sc(nc1C)C
• InChI: InChI=1S/C19H24FN3OS/c1-14-18(25-15(2)21-14)12-19(24)23-8-4-7-22(9-10-23)13-16-5-3-6-17(20)11-16/h3,5-6,11H,4,7-10,12-13H2,1-2H3
• InChIKey: LXVZJFIVYDGTKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,3-thiazol-5-yl)-1-{4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 2-(dimethyl-1,3-thiazol-5-yl)-1-{4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl}ethanone
• 别名: 1-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-(3-fluorobenzyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.2762324
• LogD (pH = 7.4): 1.8197347
• Log P: 2.071325
• 摩尔折射率: 98.7504 cm^3
• 极化性: 37.623554 Å^3
• 极化表面积: 36.44 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: 2.6
• LOG S: -4.06
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4