6-chloro-N-[(3-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)pyridine-2-carboxamide

• ChemBase编号: 693390
• 分子式: C17H17ClN2O2
• 平均质量: 316.78208
• 单一同位素质量: 316.09785547
• SMILES: C(=O)(c1nc(Cl)ccc1)N(Cc1cc(OC)ccc1)CC=C
• Canonical SMILES: C=CCN(C(=O)c1cccc(n1)Cl)Cc1cccc(c1)OC
• InChI: InChI=1S/C17H17ClN2O2/c1-3-10-20(12-13-6-4-7-14(11-13)22-2)17(21)15-8-5-9-16(18)19-15/h3-9,11H,1,10,12H2,2H3
• InChIKey: VKDPDUXYAGXHNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-[(3-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)pyridine-2-carboxamide
• IUPAC传统名: 6-chloro-N-[(3-methoxyphenyl)methyl]-N-(prop-2-en-1-yl)pyridine-2-carboxamide
• 别名: N-allyl-6-chloro-N-(3-methoxybenzyl)pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.5616896
• LogD (pH = 7.4): 3.5616896
• Log P: 3.5616896
• 摩尔折射率: 88.5055 cm^3
• 极化性: 33.434826 Å^3
• 极化表面积: 42.43 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: 3.14
• LOG S: -4.19
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6