N-[4-({[2-(dimethylamino)ethyl](thiophen-3-ylmethyl)amino}methyl)phenyl]acetamide

• ChemBase编号: 769887
• 分子式: C18H25N3OS
• 平均质量: 331.4756
• 单一同位素质量: 331.17183344
• SMILES: c1(cscc1)CN(Cc1ccc(NC(=O)C)cc1)CCN(C)C
• Canonical SMILES: CN(CCN(Cc1cscc1)Cc1ccc(cc1)NC(=O)C)C
• InChI: InChI=1S/C18H25N3OS/c1-15(22)19-18-6-4-16(5-7-18)12-21(10-9-20(2)3)13-17-8-11-23-14-17/h4-8,11,14H,9-10,12-13H2,1-3H3,(H,19,22)
• InChIKey: PVOJNILXSUGAGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-({[2-(dimethylamino)ethyl](thiophen-3-ylmethyl)amino}methyl)phenyl]acetamide
• IUPAC传统名: N-[4-({[2-(dimethylamino)ethyl](thiophen-3-ylmethyl)amino}methyl)phenyl]acetamide
• 别名: N-(4-{[[2-(dimethylamino)ethyl](3-thienylmethyl)amino]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.355079
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6759909
• LogD (pH = 7.4): 0.9019521
• Log P: 2.6759126
• 摩尔折射率: 99.2012 cm^3
• 极化性: 37.54916 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: 2.81
• LOG S: -4.02
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 8