dimethyl(2-{[(5-methylthiophen-2-yl)methyl](oxolan-3-ylmethyl)amino}ethyl)amine

• ChemBase编号: 819745
• 分子式: C15H26N2OS
• 平均质量: 282.44474
• 单一同位素质量: 282.17658446
• SMILES: s1c(ccc1C)CN(CC1COCC1)CCN(C)C
• Canonical SMILES: CN(CCN(Cc1ccc(s1)C)CC1COCC1)C
• InChI: InChI=1S/C15H26N2OS/c1-13-4-5-15(19-13)11-17(8-7-16(2)3)10-14-6-9-18-12-14/h4-5,14H,6-12H2,1-3H3
• InChIKey: MXYILUYJFCHGKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl(2-{[(5-methylthiophen-2-yl)methyl](oxolan-3-ylmethyl)amino}ethyl)amine
• IUPAC传统名: dimethyl(2-{[(5-methylthiophen-2-yl)methyl](oxolan-3-ylmethyl)amino}ethyl)amine
• 别名: N,N-dimethyl-N'-[(5-methyl-2-thienyl)methyl]-N'-(tetrahydrofuran-3-ylmethyl)ethane-1,2-diamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2378222
• LogD (pH = 7.4): 0.1649151
• Log P: 2.5108042
• 摩尔折射率: 83.1597 cm^3
• 极化性: 32.16924 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.4
• LOG S: -2.3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7