dimethyl({2-[(oxolan-3-ylmethyl)(thiophen-3-ylmethyl)amino]ethyl})amine

• ChemBase编号: 482022
• 分子式: C14H24N2OS
• 平均质量: 268.41816
• 单一同位素质量: 268.1609344
• SMILES: c1(cscc1)CN(CC1COCC1)CCN(C)C
• Canonical SMILES: CN(CCN(Cc1cscc1)CC1COCC1)C
• InChI: InChI=1S/C14H24N2OS/c1-15(2)5-6-16(9-13-3-7-17-11-13)10-14-4-8-18-12-14/h4,8,12-13H,3,5-7,9-11H2,1-2H3
• InChIKey: QPZXNYRQFLZUQM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 0
• Log P: 1.9
• LOG S: -1.77
• 极化表面积: 15.71 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9086051
• LogD (pH = 7.4): -0.36124843
• Log P: 1.732504
• 摩尔折射率: 78.3193 cm^3
• 极化性: 30.40489 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 7