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

• ChemBase编号: 743242
• 分子式: C18H22FN3OS
• 平均质量: 347.4501832
• 单一同位素质量: 347.14676156
• SMILES: n1c(CC(=O)N2CCN(Cc3ccc(F)cc3)CCC2)csc1C
• Canonical SMILES: Fc1ccc(cc1)CN1CCCN(CC1)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C18H22FN3OS/c1-14-20-17(13-24-14)11-18(23)22-8-2-7-21(9-10-22)12-15-3-5-16(19)6-4-15/h3-6,13H,2,7-12H2,1H3
• InChIKey: IVOZUFQKWBVCCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.14
• LOG S: -3.56
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 0
• LogD (pH = 5.5): 0.39340514
• LogD (pH = 7.4): 1.9392408
• Log P: 2.1933658
• 摩尔折射率: 94.0028 cm^3
• 极化性: 35.868816 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
• 质子受体: 3