2-[methyl(pyridin-3-ylmethyl)amino]-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 765406
• 分子式: C18H25N3OS
• 平均质量: 331.4756
• 单一同位素质量: 331.17183344
• SMILES: C(=O)(N(Cc1cscc1)CC(C)C)CN(Cc1cnccc1)C
• Canonical SMILES: CN(CC(=O)N(Cc1cscc1)CC(C)C)Cc1cccnc1
• InChI: InChI=1S/C18H25N3OS/c1-15(2)10-21(12-17-6-8-23-14-17)18(22)13-20(3)11-16-5-4-7-19-9-16/h4-9,14-15H,10-13H2,1-3H3
• InChIKey: NFVVUCGLLMBETF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(pyridin-3-ylmethyl)amino]-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: 2-[methyl(pyridin-3-ylmethyl)amino]-N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)acetamide
• 别名: N-isobutyl-2-[methyl(pyridin-3-ylmethyl)amino]-N-(3-thienylmethyl)acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3075342
• LogD (pH = 7.4): 2.4796617
• Log P: 2.5645812
• 摩尔折射率: 95.6066 cm^3
• 极化性: 36.974224 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 2.92
• LOG S: -2.81
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8