N-(prop-2-en-1-yl)-N-(pyridin-2-ylmethyl)-2-(pyridin-3-yl)acetamide

• ChemBase编号: 827790
• 分子式: C16H17N3O
• 平均质量: 267.32568
• 单一同位素质量: 267.13716218
• SMILES: C(=O)(N(Cc1ncccc1)CC=C)Cc1cnccc1
• Canonical SMILES: C=CCN(C(=O)Cc1cccnc1)Cc1ccccn1
• InChI: InChI=1S/C16H17N3O/c1-2-10-19(13-15-7-3-4-9-18-15)16(20)11-14-6-5-8-17-12-14/h2-9,12H,1,10-11,13H2
• InChIKey: BQOAAFOMCZOQLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2545475
• LogD (pH = 7.4): 1.3518794
• Log P: 1.3532536
• 摩尔折射率: 77.9205 cm^3
• 极化性: 30.139599 Å^3
• 极化表面积: 46.09 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: 0.68
• LOG S: -0.43
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 6