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

• ChemBase编号: 795238
• 分子式: C19H22FN3O2S
• 平均质量: 375.4602832
• 单一同位素质量: 375.14167618
• SMILES: N1(C(CN(C(=O)c2ncsc2)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)C(=O)c1cscn1)C
• InChI: InChI=1S/C19H22FN3O2S/c1-13(2)17-10-22(19(25)16-11-26-12-21-16)8-7-18(24)23(17)9-14-3-5-15(20)6-4-14/h3-6,11-13,17H,7-10H2,1-2H3
• InChIKey: AHBZCNTXYMSKOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1-(1,3-thiazole-4-carbonyl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-(1,3-thiazole-4-carbonyl)-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-3-isopropyl-1-(1,3-thiazol-4-ylcarbonyl)-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): 2.6710067
• LogD (pH = 7.4): 2.6710072
• Log P: 2.6710072
• 摩尔折射率: 98.4402 cm^3
• 极化性: 37.324184 Å^3
• 极化表面积: 53.51 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: 2.02
• LOG S: -3.66
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4