2-methoxy-N-[(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)methyl]-N-(prop-2-en-1-yl)acetamide

• ChemBase编号: 378174
• 分子式: C13H22N2O2
• 平均质量: 238.32598
• 单一同位素质量: 238.16812795
• SMILES: C1(=CCCN(C1)C)CN(C(=O)COC)CC=C
• Canonical SMILES: C=CCN(C(=O)COC)CC1=CCCN(C1)C
• InChI: InChI=1S/C13H22N2O2/c1-4-7-15(13(16)11-17-3)10-12-6-5-8-14(2)9-12/h4,6H,1,5,7-11H2,2-3H3
• InChIKey: GQJMDTAOXCMWQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)methyl]-N-(prop-2-en-1-yl)acetamide
• IUPAC传统名: 2-methoxy-N-[(1-methyl-5,6-dihydro-2H-pyridin-3-yl)methyl]-N-(prop-2-en-1-yl)acetamide
• 别名: N-allyl-2-methoxy-N-[(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 19.757372
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.416983
• LogD (pH = 7.4): -0.6446139
• Log P: 0.28988066
• 摩尔折射率: 70.7635 cm^3
• 极化性: 26.887775 Å^3
• 极化表面积: 32.78 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: 3
• 质子供体: 0
• Log P: 1.06
• LOG S: -1.84
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6