1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4-{[3-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 562648
• 分子式: C20H22F3N3O2S
• 平均质量: 425.4677896
• 单一同位素质量: 425.13848262
• SMILES: N1(C(=O)CCN(C(=O)CCc2c(ncs2)C)CC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(N1CCC(=O)N(CC1)Cc1cccc(c1)C(F)(F)F)CCc1scnc1C
• InChI: InChI=1S/C20H22F3N3O2S/c1-14-17(29-13-24-14)5-6-18(27)25-8-7-19(28)26(10-9-25)12-15-3-2-4-16(11-15)20(21,22)23/h2-4,11,13H,5-10,12H2,1H3
• InChIKey: RMDIAWAGXBIIKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4-{[3-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4-{[3-(trifluoromethyl)phenyl]methyl}-1,4-diazepan-5-one
• 别名: 1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-4-[3-(trifluoromethyl)benzyl]-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): 2.4044435
• LogD (pH = 7.4): 2.4047728
• Log P: 2.4047768
• 摩尔折射率: 104.3371 cm^3
• 极化性: 38.881996 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.53
• LOG S: -3.35
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 5