1-amino-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}cyclobutane-1-carboxamide

• ChemBase编号: 430721
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(c(CNC(=O)C2(N)CCC2)cccn1)Oc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)C1(N)CCC1
• InChI: InChI=1S/C18H21N3O3/c1-23-14-7-2-3-8-15(14)24-16-13(6-4-11-20-16)12-21-17(22)18(19)9-5-10-18/h2-4,6-8,11H,5,9-10,12,19H2,1H3,(H,21,22)
• InChIKey: XDBHZBSBCFAKIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-amino-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}cyclobutane-1-carboxamide
• IUPAC传统名: 1-amino-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}cyclobutane-1-carboxamide
• 别名: 1-amino-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.589812
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.87104857
• LogD (pH = 7.4): 0.7112153
• Log P: 1.8514124
• 摩尔折射率: 90.0475 cm^3
• 极化性: 35.332706 Å^3
• 极化表面积: 86.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.66
• LOG S: -2.33
• 极化表面积: 86.47 Å^2
• 可自由旋转的化学键: 6