5-[2-(methylsulfanyl)phenoxymethyl]-3-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-1,2-oxazole

• ChemBase编号: 446414
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: c1(C(=O)N2CC3N(CC2)CCC3)noc(c1)COc1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1OCc1onc(c1)C(=O)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C19H23N3O3S/c1-26-18-7-3-2-6-17(18)24-13-15-11-16(20-25-15)19(23)22-10-9-21-8-4-5-14(21)12-22/h2-3,6-7,11,14H,4-5,8-10,12-13H2,1H3
• InChIKey: HILQUIRKKKDOLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(methylsulfanyl)phenoxymethyl]-3-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}-1,2-oxazole
• IUPAC传统名: 3-{hexahydro-1H-pyrrolo[1,2-a]piperazine-2-carbonyl}-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole
• 别名: 2-[(5-{[2-(methylthio)phenoxy]methyl}-3-isoxazolyl)carbonyl]octahydropyrrolo[1,2-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.24425028
• LogD (pH = 7.4): 1.5287386
• Log P: 2.4493382
• 摩尔折射率: 102.9733 cm^3
• 极化性: 39.129707 Å^3
• 极化表面积: 58.81 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: 5
• 质子供体: 0
• Log P: 1.95
• LOG S: -2.94
• 极化表面积: 58.81 Å^2
• 可自由旋转的化学键: 4