N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]thian-4-amine

• ChemBase编号: 738827
• 分子式: C16H26N2S
• 平均质量: 278.45604
• 单一同位素质量: 278.18166984
• SMILES: C(c1c(C)cccc1)(CNC1CCSCC1)N(C)C
• Canonical SMILES: CN(C(c1ccccc1C)CNC1CCSCC1)C
• InChI: InChI=1S/C16H26N2S/c1-13-6-4-5-7-15(13)16(18(2)3)12-17-14-8-10-19-11-9-14/h4-7,14,16-17H,8-12H2,1-3H3
• InChIKey: UOMOSADMYBYIGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]thian-4-amine
• IUPAC传统名: N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]thian-4-amine
• 别名: N~1~,N~1~-dimethyl-1-(2-methylphenyl)-N~2~-(tetrahydro-2H-thiopyran-4-yl)ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.1687037
• LogD (pH = 7.4): 0.49926195
• Log P: 2.9760878
• 摩尔折射率: 86.4896 cm^3
• 极化性: 34.102673 Å^3
• 极化表面积: 15.27 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: 2
• 质子供体: 1
• Log P: 2.75
• LOG S: -2.57
• 极化表面积: 15.27 Å^2
• 可自由旋转的化学键: 5