3-amino-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}butanamide

• ChemBase编号: 512697
• 分子式: C18H23N3O2
• 平均质量: 313.39412
• 单一同位素质量: 313.17902699
• SMILES: c1(Oc2c(cccc2C)C)c(CNC(=O)CC(N)C)cccn1
• Canonical SMILES: CC(CC(=O)NCc1cccnc1Oc1c(C)cccc1C)N
• InChI: InChI=1S/C18H23N3O2/c1-12-6-4-7-13(2)17(12)23-18-15(8-5-9-20-18)11-21-16(22)10-14(3)19/h4-9,14H,10-11,19H2,1-3H3,(H,21,22)
• InChIKey: VMULVGGDSCNQRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}butanamide
• IUPAC传统名: 3-amino-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}butanamide
• 别名: 3-amino-N-{[2-(2,6-dimethylphenoxy)pyridin-3-yl]methyl}butanamide

理论计算性质

JChem

• Acid pKa: 15.280319
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.41999862
• LogD (pH = 7.4): 0.6335349
• Log P: 2.5512338
• 摩尔折射率: 90.9329 cm^3
• 极化性: 35.230736 Å^3
• 极化表面积: 77.24 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: 4
• 质子供体: 2
• Log P: 1.61
• LOG S: -2.86
• 极化表面积: 77.24 Å^2
• 可自由旋转的化学键: 6