2-[methyl(pyridin-3-ylmethyl)amino]-N-[(3-methylphenyl)methyl]-N-(propan-2-yl)acetamide

• ChemBase编号: 768442
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: C(=O)(N(Cc1cc(ccc1)C)C(C)C)CN(Cc1cnccc1)C
• Canonical SMILES: Cc1cccc(c1)CN(C(=O)CN(Cc1cccnc1)C)C(C)C
• InChI: InChI=1S/C20H27N3O/c1-16(2)23(14-18-8-5-7-17(3)11-18)20(24)15-22(4)13-19-9-6-10-21-12-19/h5-12,16H,13-15H2,1-4H3
• InChIKey: SSONTNYTIUVTIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(pyridin-3-ylmethyl)amino]-N-[(3-methylphenyl)methyl]-N-(propan-2-yl)acetamide
• IUPAC传统名: N-isopropyl-2-[methyl(pyridin-3-ylmethyl)amino]-N-[(3-methylphenyl)methyl]acetamide
• 别名: N-isopropyl-N-(3-methylbenzyl)-2-[methyl(pyridin-3-ylmethyl)amino]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5699849
• LogD (pH = 7.4): 2.7417948
• Log P: 2.8266404
• 摩尔折射率: 98.9652 cm^3
• 极化性: 38.27228 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 3.15
• LOG S: -2.96
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 7