N-(butan-2-yl)-2-[methyl(pyridin-4-ylmethyl)amino]-N-(thiophen-3-ylmethyl)acetamide

• ChemBase编号: 714387
• 分子式: C18H25N3OS
• 平均质量: 331.4756
• 单一同位素质量: 331.17183344
• SMILES: C(=O)(N(Cc1cscc1)C(CC)C)CN(Cc1ccncc1)C
• Canonical SMILES: CCC(N(C(=O)CN(Cc1ccncc1)C)Cc1cscc1)C
• InChI: InChI=1S/C18H25N3OS/c1-4-15(2)21(12-17-7-10-23-14-17)18(22)13-20(3)11-16-5-8-19-9-6-16/h5-10,14-15H,4,11-13H2,1-3H3
• InChIKey: FXDLUMPXPZQUPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(butan-2-yl)-2-[methyl(pyridin-4-ylmethyl)amino]-N-(thiophen-3-ylmethyl)acetamide
• IUPAC传统名: 2-[methyl(pyridin-4-ylmethyl)amino]-N-(sec-butyl)-N-(thiophen-3-ylmethyl)acetamide
• 别名: N-(sec-butyl)-2-[methyl(pyridin-4-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): 1.2455465
• LogD (pH = 7.4): 2.507422
• Log P: 2.6161835
• 摩尔折射率: 95.5538 cm^3
• 极化性: 36.973965 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: 2.83
• LOG S: -2.73
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 8