2-[(3-methoxyphenyl)amino]-N-[2-(pyridin-3-yl)ethyl]butanamide

• ChemBase编号: 716176
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: C(=O)(C(Nc1cc(OC)ccc1)CC)NCCc1cnccc1
• Canonical SMILES: CCC(C(=O)NCCc1cccnc1)Nc1cccc(c1)OC
• InChI: InChI=1S/C18H23N3O2/c1-3-17(21-15-7-4-8-16(12-15)23-2)18(22)20-11-9-14-6-5-10-19-13-14/h4-8,10,12-13,17,21H,3,9,11H2,1-2H3,(H,20,22)
• InChIKey: GAZBQOGCZWJQQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-methoxyphenyl)amino]-N-[2-(pyridin-3-yl)ethyl]butanamide
• IUPAC传统名: 2-[(3-methoxyphenyl)amino]-N-[2-(pyridin-3-yl)ethyl]butanamide
• 别名: 2-[(3-methoxyphenyl)amino]-N-(2-pyridin-3-ylethyl)butanamide

理论计算性质

JChem

• Acid pKa: 15.297061
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9787714
• LogD (pH = 7.4): 2.0685105
• Log P: 2.069818
• 摩尔折射率: 91.7471 cm^3
• 极化性: 34.93708 Å^3
• 极化表面积: 63.25 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: 3
• 质子供体: 2
• Log P: 2.08
• LOG S: -1.96
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 8