N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-dithiepan-6-amine

• ChemBase编号: 701609
• 分子式: C13H21N3OS2
• 平均质量: 299.45534
• 单一同位素质量: 299.11260431
• SMILES: n1c(onc1CNC1CSCCSC1)C1CCCC1
• Canonical SMILES: C1CSCC(CS1)NCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C13H21N3OS2/c1-2-4-10(3-1)13-15-12(16-17-13)7-14-11-8-18-5-6-19-9-11/h10-11,14H,1-9H2
• InChIKey: USDPVDRPQUHYLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-dithiepan-6-amine
• IUPAC传统名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-dithiepan-6-amine
• 别名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-dithiepan-6-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2942067
• LogD (pH = 7.4): 2.3475418
• Log P: 2.4090657
• 摩尔折射率: 82.8341 cm^3
• 极化性: 31.815722 Å^3
• 极化表面积: 50.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -2.16
• 极化表面积: 50.95 Å^2
• 可自由旋转的化学键: 4