N-(4-chloro-2-fluorophenyl)-2-[(prop-2-en-1-yl)(pyridin-2-ylmethyl)amino]acetamide

• ChemBase编号: 836774
• 分子式: C17H17ClFN3O
• 平均质量: 333.7877832
• 单一同位素质量: 333.10441808
• SMILES: C(=O)(Nc1c(cc(cc1)Cl)F)CN(Cc1ncccc1)CC=C
• Canonical SMILES: C=CCN(Cc1ccccn1)CC(=O)Nc1ccc(cc1F)Cl
• InChI: InChI=1S/C17H17ClFN3O/c1-2-9-22(11-14-5-3-4-8-20-14)12-17(23)21-16-7-6-13(18)10-15(16)19/h2-8,10H,1,9,11-12H2,(H,21,23)
• InChIKey: WHKAFFQYDFVPGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chloro-2-fluorophenyl)-2-[(prop-2-en-1-yl)(pyridin-2-ylmethyl)amino]acetamide
• IUPAC传统名: N-(4-chloro-2-fluorophenyl)-2-[prop-2-en-1-yl(pyridin-2-ylmethyl)amino]acetamide
• 别名: 2-[allyl(pyridin-2-ylmethyl)amino]-N-(4-chloro-2-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.541982
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9554255
• LogD (pH = 7.4): 3.1652396
• Log P: 3.1687236
• 摩尔折射率: 90.4674 cm^3
• 极化性: 34.089756 Å^3
• 极化表面积: 45.23 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: 1
• Log P: 2.91
• LOG S: -2.82
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7