3-amino-N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-2-methylpropanamide

• ChemBase编号: 386744
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(c(CNC(=O)C(CN)C)cccn1)Oc1c(OC)cccc1
• Canonical SMILES: NCC(C(=O)NCc1cccnc1Oc1ccccc1OC)C
• InChI: InChI=1S/C17H21N3O3/c1-12(10-18)16(21)20-11-13-6-5-9-19-17(13)23-15-8-4-3-7-14(15)22-2/h3-9,12H,10-11,18H2,1-2H3,(H,20,21)
• InChIKey: YJDDGEMZJVCVBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.902777
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4443903
• LogD (pH = 7.4): -0.23406513
• Log P: 1.493131
• 摩尔折射率: 87.4694 cm^3
• 极化性: 34.218727 Å^3
• 极化表面积: 86.47 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: 5
• 质子供体: 2
• Log P: -0.6
• LOG S: -2.3
• 极化表面积: 86.47 Å^2
• 可自由旋转的化学键: 7