N-[2-(dimethylamino)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetamide

• ChemBase编号: 648370
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)N(Cc1sc(cc1)C)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)Cn1c(=O)oc2c1cccc2)Cc1ccc(s1)C)C
• InChI: InChI=1S/C19H23N3O3S/c1-14-8-9-15(26-14)12-21(11-10-20(2)3)18(23)13-22-16-6-4-5-7-17(16)25-19(22)24/h4-9H,10-13H2,1-3H3
• InChIKey: SWBJIXYXCCOFSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-N-[(5-methylthiophen-2-yl)methyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
• 别名: N-[2-(dimethylamino)ethyl]-N-[(5-methyl-2-thienyl)methyl]-2-(2-oxo-1,3-benzoxazol-3(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.126312
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.23826922
• LogD (pH = 7.4): 1.51713
• Log P: 2.6159453
• 摩尔折射率: 101.6582 cm^3
• 极化性: 38.95822 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.32
• LOG S: -4.76
• 极化表面积: 58.69 Å^2
• 可自由旋转的化学键: 7