2-(dimethylamino)-N-(2-methoxyethyl)-2-(3-methylphenyl)-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 585004
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: C(=O)(C(c1cc(ccc1)C)N(C)C)N(Cc1ncccc1)CCOC
• Canonical SMILES: COCCN(C(=O)C(c1cccc(c1)C)N(C)C)Cc1ccccn1
• InChI: InChI=1S/C20H27N3O2/c1-16-8-7-9-17(14-16)19(22(2)3)20(24)23(12-13-25-4)15-18-10-5-6-11-21-18/h5-11,14,19H,12-13,15H2,1-4H3
• InChIKey: KLIYOUQSZBPGQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-(2-methoxyethyl)-2-(3-methylphenyl)-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-(2-methoxyethyl)-2-(3-methylphenyl)-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-(dimethylamino)-N-(2-methoxyethyl)-2-(3-methylphenyl)-N-(2-pyridinylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.39015183
• LogD (pH = 7.4): 2.0000467
• Log P: 2.2997103
• 摩尔折射率: 100.0644 cm^3
• 极化性: 38.945145 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.58
• LOG S: -2.59
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 8