N-[2-(dimethylamino)ethyl]-N-[(3-methylthiophen-2-yl)methyl]-2,1-benzoxazole-3-carboxamide

• ChemBase编号: 673870
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: c1(c2c(no1)cccc2)C(=O)N(Cc1c(ccs1)C)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)c1onc2c1cccc2)Cc1sccc1C)C
• InChI: InChI=1S/C18H21N3O2S/c1-13-8-11-24-16(13)12-21(10-9-20(2)3)18(22)17-14-6-4-5-7-15(14)19-23-17/h4-8,11H,9-10,12H2,1-3H3
• InChIKey: DXRJJYCFQNGOFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-[(3-methylthiophen-2-yl)methyl]-2,1-benzoxazole-3-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-[(3-methylthiophen-2-yl)methyl]-2,1-benzoxazole-3-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-N-[(3-methyl-2-thienyl)methyl]-2,1-benzisoxazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.24671239
• LogD (pH = 7.4): 2.0021846
• Log P: 3.1005323
• 摩尔折射率: 96.8903 cm^3
• 极化性: 37.41089 Å^3
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.28
• LOG S: -4.51
• 极化表面积: 49.58 Å^2
• 可自由旋转的化学键: 6