N-butyl-2-[methyl(pyridin-3-ylmethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide

• ChemBase编号: 530178
• 分子式: C19H27N3OS
• 平均质量: 345.50218
• 单一同位素质量: 345.1874835
• SMILES: C(=O)(N(Cc1sc(cc1)C)CCCC)CN(Cc1cnccc1)C
• Canonical SMILES: CCCCN(C(=O)CN(Cc1cccnc1)C)Cc1ccc(s1)C
• InChI: InChI=1S/C19H27N3OS/c1-4-5-11-22(14-18-9-8-16(2)24-18)19(23)15-21(3)13-17-7-6-10-20-12-17/h6-10,12H,4-5,11,13-15H2,1-3H3
• InChIKey: BTINBFVRHVDOFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-[methyl(pyridin-3-ylmethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• IUPAC传统名: N-butyl-2-[methyl(pyridin-3-ylmethyl)amino]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• 别名: N-butyl-2-[methyl(pyridin-3-ylmethyl)amino]-N-[(5-methyl-2-thienyl)methyl]acetamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1654422
• LogD (pH = 7.4): 3.33756
• Log P: 3.4224772
• 摩尔折射率: 100.5764 cm^3
• 极化性: 38.738476 Å^3
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.54
• LOG S: -3.45
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 9