N-[4-({[2-(dimethylamino)ethyl][(5-methylthiophen-2-yl)methyl]amino}methyl)phenyl]acetamide

• ChemBase编号: 519142
• 分子式: C19H27N3OS
• 平均质量: 345.50218
• 单一同位素质量: 345.1874835
• SMILES: s1c(ccc1C)CN(Cc1ccc(NC(=O)C)cc1)CCN(C)C
• Canonical SMILES: CN(CCN(Cc1ccc(s1)C)Cc1ccc(cc1)NC(=O)C)C
• InChI: InChI=1S/C19H27N3OS/c1-15-5-10-19(24-15)14-22(12-11-21(3)4)13-17-6-8-18(9-7-17)20-16(2)23/h5-10H,11-14H2,1-4H3,(H,20,23)
• InChIKey: SBFSPFHZHFSQJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({[2-(dimethylamino)ethyl][(5-methylthiophen-2-yl)methyl]amino}methyl)phenyl]acetamide
• IUPAC传统名: N-[4-({[2-(dimethylamino)ethyl][(5-methylthiophen-2-yl)methyl]amino}methyl)phenyl]acetamide
• 别名: N-[4-({[2-(dimethylamino)ethyl][(5-methyl-2-thienyl)methyl]amino}methyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.35508
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.0060799248
• LogD (pH = 7.4): 1.6034834
• Log P: 3.4542127
• 摩尔折射率: 104.0416 cm^3
• 极化性: 39.314037 Å^3
• 极化表面积: 35.58 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: 1
• Log P: 3.31
• LOG S: -4.55
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 8