1-[(5-methylthiophen-2-yl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 375796
• 分子式: C19H21F3N2OS
• 平均质量: 382.4430496
• 单一同位素质量: 382.13266896
• SMILES: N1(C(=O)CCN(Cc2sc(cc2)C)CC1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: Cc1ccc(s1)CN1CCC(=O)N(CC1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H21F3N2OS/c1-14-6-7-16(26-14)13-23-9-8-18(25)24(11-10-23)12-15-4-2-3-5-17(15)19(20,21)22/h2-7H,8-13H2,1H3
• InChIKey: ZHWPBIPJACAXOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-methylthiophen-2-yl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 1-[(5-methylthiophen-2-yl)methyl]-4-{[2-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 1-[(5-methyl-2-thienyl)methyl]-4-[2-(trifluoromethyl)benzyl]-1,4-diazepan-5-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9549816
• LogD (pH = 7.4): 3.6920428
• Log P: 4.259587
• 摩尔折射率: 97.5638 cm^3
• 极化性: 36.272118 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.49
• LOG S: -3.09
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4