1-{2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl}azepan-4-amine

• ChemBase编号: 776245
• 分子式: C17H18F3N3OS
• 平均质量: 369.4045296
• 单一同位素质量: 369.11226787
• SMILES: c1(nc(sc1)c1ccc(C(F)(F)F)cc1)C(=O)N1CCC(N)CCC1
• Canonical SMILES: NC1CCCN(CC1)C(=O)c1csc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H18F3N3OS/c18-17(19,20)12-5-3-11(4-6-12)15-22-14(10-25-15)16(24)23-8-1-2-13(21)7-9-23/h3-6,10,13H,1-2,7-9,21H2
• InChIKey: LKXJXGBTMIDXGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl}azepan-4-amine
• IUPAC传统名: 1-{2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carbonyl}azepan-4-amine
• 别名: 1-({2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl}carbonyl)-4-azepanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.07200849
• LogD (pH = 7.4): 0.4713124
• Log P: 2.9470406
• 摩尔折射率: 100.8679 cm^3
• 极化性: 34.159355 Å^3
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -4.0
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 3