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

• ChemBase编号: 692289
• 分子式: C21H28FN3OS
• 平均质量: 389.5299232
• 单一同位素质量: 389.19371175
• SMILES: c1(C(=O)N2CC(N(Cc3ccc(F)cc3)CCC2)C(C)C)c(nc(s1)C)C
• Canonical SMILES: CC(C1CN(CCCN1Cc1ccc(cc1)F)C(=O)c1sc(nc1C)C)C
• InChI: InChI=1S/C21H28FN3OS/c1-14(2)19-13-25(21(26)20-15(3)23-16(4)27-20)11-5-10-24(19)12-17-6-8-18(22)9-7-17/h6-9,14,19H,5,10-13H2,1-4H3
• InChIKey: CFVWUYVXBDDUHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethyl-1,3-thiazole-5-carbonyl)-1-[(4-fluorophenyl)methyl]-2-(propan-2-yl)-1,4-diazepane
• IUPAC传统名: 4-(dimethyl-1,3-thiazole-5-carbonyl)-1-[(4-fluorophenyl)methyl]-2-isopropyl-1,4-diazepane
• 别名: 4-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-1-(4-fluorobenzyl)-2-isopropyl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2512047
• LogD (pH = 7.4): 2.9450436
• Log P: 3.39523
• 摩尔折射率: 108.1134 cm^3
• 极化性: 41.102806 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: 3
• 质子供体: 0
• Log P: 2.98
• LOG S: -4.58
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 4