2-(2-chloro-4-{[cyclopropyl(pyridin-2-ylmethyl)amino]methyl}phenoxy)acetamide

• ChemBase编号: 494006
• 分子式: C18H20ClN3O2
• 平均质量: 345.8233
• 单一同位素质量: 345.12440458
• SMILES: N(C1CC1)(Cc1cc(c(OCC(=O)N)cc1)Cl)Cc1ncccc1
• Canonical SMILES: NC(=O)COc1ccc(cc1Cl)CN(C1CC1)Cc1ccccn1
• InChI: InChI=1S/C18H20ClN3O2/c19-16-9-13(4-7-17(16)24-12-18(20)23)10-22(15-5-6-15)11-14-3-1-2-8-21-14/h1-4,7-9,15H,5-6,10-12H2,(H2,20,23)
• InChIKey: VEKSVHLFZYNAGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-{[cyclopropyl(pyridin-2-ylmethyl)amino]methyl}phenoxy)acetamide
• IUPAC传统名: 2-(2-chloro-4-{[cyclopropyl(pyridin-2-ylmethyl)amino]methyl}phenoxy)acetamide
• 别名: 2-(2-chloro-4-{[cyclopropyl(pyridin-2-ylmethyl)amino]methyl}phenoxy)acetamide

理论计算性质

JChem

• Acid pKa: 14.392409
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.59090245
• LogD (pH = 7.4): 1.9444175
• Log P: 2.0858939
• 摩尔折射率: 92.9202 cm^3
• 极化性: 36.481163 Å^3
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -1.97
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 8