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

• ChemBase编号: 744207
• 分子式: C17H17N3O3S
• 平均质量: 343.40018
• 单一同位素质量: 343.09906242
• SMILES: c1(c2c(cs1)OCCO2)C(=O)NCCc1nc2c(n1C)cccc2
• Canonical SMILES: O=C(c1scc2c1OCCO2)NCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C17H17N3O3S/c1-20-12-5-3-2-4-11(12)19-14(20)6-7-18-17(21)16-15-13(10-24-16)22-8-9-23-15/h2-5,10H,6-9H2,1H3,(H,18,21)
• InChIKey: OYUIOTLWWHALST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.4775505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8429319
• LogD (pH = 7.4): 2.0154011
• Log P: 2.0181627
• 摩尔折射率: 90.3266 cm^3
• 极化性: 35.49262 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.47
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 4