N-methyl-N-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}thian-4-amine

• ChemBase编号: 828849
• 分子式: C15H23NOS2
• 平均质量: 297.47922
• 单一同位素质量: 297.12210636
• SMILES: s1c(ccc1CN(C1CCSCC1)C)C1OCCC1
• Canonical SMILES: CN(C1CCSCC1)Cc1ccc(s1)C1CCCO1
• InChI: InChI=1S/C15H23NOS2/c1-16(12-6-9-18-10-7-12)11-13-4-5-15(19-13)14-3-2-8-17-14/h4-5,12,14H,2-3,6-11H2,1H3
• InChIKey: STQCKRVYCAXNHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}thian-4-amine
• IUPAC传统名: N-methyl-N-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}thian-4-amine
• 别名: N-methyl-N-{[5-(tetrahydrofuran-2-yl)-2-thienyl]methyl}tetrahydro-2H-thiopyran-4-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.16148137
• LogD (pH = 7.4): 1.2850039
• Log P: 3.153965
• 摩尔折射率: 84.5061 cm^3
• 极化性: 33.053406 Å^3
• 极化表面积: 12.47 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: 2
• 质子供体: 0
• Log P: 2.71
• LOG S: -2.68
• 极化表面积: 12.47 Å^2
• 可自由旋转的化学键: 4