N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide

• ChemBase编号: 466910
• 分子式: C13H15N3O3S
• 平均质量: 293.3415
• 单一同位素质量: 293.08341236
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)c1scc2c1OCCO2)C
• InChI: InChI=1S/C13H15N3O3S/c1-8-5-14-10(15-8)6-16(2)13(17)12-11-9(7-20-12)18-3-4-19-11/h5,7H,3-4,6H2,1-2H3,(H,14,15)
• InChIKey: CVPZGSYJCWVQDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• IUPAC传统名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• 别名: N-methyl-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.999278
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12050742
• LogD (pH = 7.4): 0.48858765
• Log P: 0.5077919
• 摩尔折射率: 74.263 cm^3
• 极化性: 28.092033 Å^3
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.44
• LOG S: -2.57
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 3