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

• ChemBase编号: 356447
• 分子式: C18H25FN4S
• 平均质量: 348.4813032
• 单一同位素质量: 348.17839604
• SMILES: c1(ncc(s1)CN1CCN(Cc2ccc(F)cc2)CCC1)N(C)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)Cc1cnc(s1)N(C)C
• InChI: InChI=1S/C18H25FN4S/c1-21(2)18-20-12-17(24-18)14-23-9-3-8-22(10-11-23)13-15-4-6-16(19)7-5-15/h4-7,12H,3,8-11,13-14H2,1-2H3
• InChIKey: MAZTVHULAVGJLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.44651204
• LogD (pH = 7.4): 2.2336845
• Log P: 3.272423
• 摩尔折射率: 99.2396 cm^3
• 极化性: 37.37811 Å^3
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.52
• LOG S: -2.03
• 极化表面积: 22.61 Å^2
• 可自由旋转的化学键: 5