(prop-2-en-1-yl)(pyridin-2-ylmethyl)(thiophen-3-ylmethyl)amine

• ChemBase编号: 547803
• 分子式: C14H16N2S
• 平均质量: 244.35524
• 单一同位素质量: 244.10341952
• SMILES: c1(cscc1)CN(Cc1ncccc1)CC=C
• Canonical SMILES: C=CCN(Cc1ccccn1)Cc1cscc1
• InChI: InChI=1S/C14H16N2S/c1-2-8-16(10-13-6-9-17-12-13)11-14-5-3-4-7-15-14/h2-7,9,12H,1,8,10-11H2
• InChIKey: QMCRWFQOCPTFQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (prop-2-en-1-yl)(pyridin-2-ylmethyl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: prop-2-en-1-yl(pyridin-2-ylmethyl)(thiophen-3-ylmethyl)amine
• 别名: N-(pyridin-2-ylmethyl)-N-(3-thienylmethyl)prop-2-en-1-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.889412
• LogD (pH = 7.4): 2.9515862
• Log P: 3.014607
• 摩尔折射率: 72.8027 cm^3
• 极化性: 28.173344 Å^3
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.67
• LOG S: -0.95
• 极化表面积: 16.13 Å^2
• 可自由旋转的化学键: 6