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

• ChemBase编号: 570242
• 分子式: C20H24FN3O2S
• 平均质量: 389.4868632
• 单一同位素质量: 389.15732624
• SMILES: c1(nc(sc1)C)C(=O)N1CC(N(C(=O)CC1)Cc1ccc(F)cc1)C(C)C
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)C(=O)c1csc(n1)C)C
• InChI: InChI=1S/C20H24FN3O2S/c1-13(2)18-11-23(20(26)17-12-27-14(3)22-17)9-8-19(25)24(18)10-15-4-6-16(21)7-5-15/h4-7,12-13,18H,8-11H2,1-3H3
• InChIKey: NXQJPACPAGLXKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-fluorophenyl)methyl]-1-(2-methyl-1,3-thiazole-4-carbonyl)-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC传统名: 4-[(4-fluorophenyl)methyl]-3-isopropyl-1-(2-methyl-1,3-thiazole-4-carbonyl)-1,4-diazepan-5-one
• 别名: 4-(4-fluorobenzyl)-3-isopropyl-1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-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): 2.7940688
• LogD (pH = 7.4): 2.794072
• Log P: 2.794072
• 摩尔折射率: 102.8809 cm^3
• 极化性: 39.07631 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: 1.74
• LOG S: -3.52
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 4