N-[(2-chloropyridin-3-yl)methyl]-N-methyl-2-[(2-methylprop-2-en-1-yl)oxy]benzamide

• ChemBase编号: 858249
• 分子式: C18H19ClN2O2
• 平均质量: 330.80866
• 单一同位素质量: 330.11350554
• SMILES: C(=O)(c1c(OCC(=C)C)cccc1)N(Cc1c(nccc1)Cl)C
• Canonical SMILES: CC(=C)COc1ccccc1C(=O)N(Cc1cccnc1Cl)C
• InChI: InChI=1S/C18H19ClN2O2/c1-13(2)12-23-16-9-5-4-8-15(16)18(22)21(3)11-14-7-6-10-20-17(14)19/h4-10H,1,11-12H2,2-3H3
• InChIKey: FNUGHFQSMZWVLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloropyridin-3-yl)methyl]-N-methyl-2-[(2-methylprop-2-en-1-yl)oxy]benzamide
• IUPAC传统名: N-[(2-chloropyridin-3-yl)methyl]-N-methyl-2-[(2-methylprop-2-en-1-yl)oxy]benzamide
• 别名: N-[(2-chloropyridin-3-yl)methyl]-N-methyl-2-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4191897
• LogD (pH = 7.4): 3.4192004
• Log P: 3.4192007
• 摩尔折射率: 93.1595 cm^3
• 极化性: 35.2704 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: 3.49
• LOG S: -4.59
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6