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

• ChemBase编号: 566976
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: c1(c(CNC(=O)C(c2ccccc2)C(C)C)cccn1)N(C)C
• Canonical SMILES: CN(c1ncccc1CNC(=O)C(c1ccccc1)C(C)C)C
• InChI: InChI=1S/C19H25N3O/c1-14(2)17(15-9-6-5-7-10-15)19(23)21-13-16-11-8-12-20-18(16)22(3)4/h5-12,14,17H,13H2,1-4H3,(H,21,23)
• InChIKey: PPONLXAEHBQWLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.557823
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7656507
• LogD (pH = 7.4): 3.4831276
• Log P: 3.5116036
• 摩尔折射率: 95.0064 cm^3
• 极化性: 36.110527 Å^3
• 极化表面积: 45.23 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: 2
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.85
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6