1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one

• ChemBase编号: 487498
• 分子式: C18H22FN3OS
• 平均质量: 347.4501832
• 单一同位素质量: 347.14676156
• SMILES: N1(C(=O)CCc2c(ncs2)C)CCN(c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)C(=O)CCc1scnc1C
• InChI: InChI=1S/C18H22FN3OS/c1-14-17(24-13-20-14)7-8-18(23)22-10-2-9-21(11-12-22)16-5-3-15(19)4-6-16/h3-6,13H,2,7-12H2,1H3
• InChIKey: ZKJQZXYJBNOBLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• IUPAC传统名: 1-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
• 别名: 1-(4-fluorophenyl)-4-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5354025
• LogD (pH = 7.4): 2.5591648
• Log P: 2.5594761
• 摩尔折射率: 94.9506 cm^3
• 极化性: 35.496704 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: 2
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.76
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4