N-({4-[(2-chloroprop-2-en-1-yl)oxy]phenyl}methyl)-2-methoxy-N-(pyridin-3-ylmethyl)benzamide

• ChemBase编号: 367583
• 分子式: C24H23ClN2O3
• 平均质量: 422.90402
• 单一同位素质量: 422.13972029
• SMILES: C(=O)(c1c(OC)cccc1)N(Cc1cnccc1)Cc1ccc(OCC(=C)Cl)cc1
• Canonical SMILES: COc1ccccc1C(=O)N(Cc1cccnc1)Cc1ccc(cc1)OCC(=C)Cl
• InChI: InChI=1S/C24H23ClN2O3/c1-18(25)17-30-21-11-9-19(10-12-21)15-27(16-20-6-5-13-26-14-20)24(28)22-7-3-4-8-23(22)29-2/h3-14H,1,15-17H2,2H3
• InChIKey: ADSKZNHDIKRKFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-[(2-chloroprop-2-en-1-yl)oxy]phenyl}methyl)-2-methoxy-N-(pyridin-3-ylmethyl)benzamide
• IUPAC传统名: N-({4-[(2-chloroprop-2-en-1-yl)oxy]phenyl}methyl)-2-methoxy-N-(pyridin-3-ylmethyl)benzamide
• 别名: N-{4-[(2-chloro-2-propen-1-yl)oxy]benzyl}-2-methoxy-N-(3-pyridinylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.082931
• LogD (pH = 7.4): 4.1541734
• Log P: 4.1551824
• 摩尔折射率: 118.8034 cm^3
• 极化性: 45.431084 Å^3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.96
• LOG S: -5.17
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 8