4-{[3-(methylsulfanyl)phenyl]methyl}-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

• ChemBase编号: 842038
• 分子式: C18H28N2OS
• 平均质量: 320.49272
• 单一同位素质量: 320.19223453
• SMILES: N1(CC(OCCC1)CN1CCCC1)Cc1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)CN1CCCOC(C1)CN1CCCC1
• InChI: InChI=1S/C18H28N2OS/c1-22-18-7-4-6-16(12-18)13-20-10-5-11-21-17(15-20)14-19-8-2-3-9-19/h4,6-7,12,17H,2-3,5,8-11,13-15H2,1H3
• InChIKey: CYPCDSRXABMMBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(methylsulfanyl)phenyl]methyl}-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• IUPAC传统名: 4-{[3-(methylsulfanyl)phenyl]methyl}-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
• 别名: 4-[3-(methylthio)benzyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5615335
• LogD (pH = 7.4): 0.8932291
• Log P: 2.8685281
• 摩尔折射率: 96.5298 cm^3
• 极化性: 37.774914 Å^3
• 极化表面积: 15.71 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: 3
• 质子供体: 0
• Log P: 3.65
• LOG S: -3.65
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 5