N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-methyl-2-(3-methylphenoxy)propanamide

• ChemBase编号: 456427
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c1(c(CNC(=O)C(Oc2cc(ccc2)C)(C)C)cccn1)N(C)C
• Canonical SMILES: Cc1cccc(c1)OC(C(=O)NCc1cccnc1N(C)C)(C)C
• InChI: InChI=1S/C19H25N3O2/c1-14-8-6-10-16(12-14)24-19(2,3)18(23)21-13-15-9-7-11-20-17(15)22(4)5/h6-12H,13H2,1-5H3,(H,21,23)
• InChIKey: YSTVZRXZCPQJFN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-methyl-2-(3-methylphenoxy)propanamide
• IUPAC传统名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-methyl-2-(3-methylphenoxy)propanamide
• 别名: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-2-methyl-2-(3-methylphenoxy)propanamide

理论计算性质

JChem

• Acid pKa: 13.868931
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.688598
• LogD (pH = 7.4): 3.406069
• Log P: 3.4345448
• 摩尔折射率: 96.7709 cm^3
• 极化性: 36.699394 Å^3
• 极化表面积: 54.46 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: 3
• 质子供体: 1
• Log P: 3.22
• LOG S: -4.34
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 6