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

• ChemBase编号: 857186
• 分子式: C18H19ClN2O2
• 平均质量: 330.80866
• 单一同位素质量: 330.11350554
• SMILES: N(C(=O)C)(Cc1cnccc1)Cc1ccc(OCC(=C)Cl)cc1
• Canonical SMILES: ClC(=C)COc1ccc(cc1)CN(C(=O)C)Cc1cccnc1
• InChI: InChI=1S/C18H19ClN2O2/c1-14(19)13-23-18-7-5-16(6-8-18)11-21(15(2)22)12-17-4-3-9-20-10-17/h3-10H,1,11-13H2,2H3
• InChIKey: AQLJBKZAVWHXFW-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)-N-(pyridin-3-ylmethyl)acetamide
• IUPAC传统名: N-({4-[(2-chloroprop-2-en-1-yl)oxy]phenyl}methyl)-N-(pyridin-3-ylmethyl)acetamide
• 别名: N-{4-[(2-chloro-2-propen-1-yl)oxy]benzyl}-N-(3-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.386417
• LogD (pH = 7.4): 2.4576697
• Log P: 2.4586792
• 摩尔折射率: 91.6697 cm^3
• 极化性: 35.377716 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.33
• LOG S: -2.92
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7