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

• ChemBase编号: 782472
• 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)N(Cc1nc2c(n1C)cccc2)C
• Canonical SMILES: CN(C(=O)c1scc2c1OCCO2)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C17H17N3O3S/c1-19(9-14-18-11-5-3-4-6-12(11)20(14)2)17(21)16-15-13(10-24-16)22-7-8-23-15/h3-6,10H,7-9H2,1-2H3
• InChIKey: CBVQKGOTOVYFMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.911558
• LogD (pH = 7.4): 2.0035062
• Log P: 2.004826
• 摩尔折射率: 90.5239 cm^3
• 极化性: 35.491734 Å^3
• 极化表面积: 56.59 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: 0
• Log P: 3.34
• LOG S: -4.56
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3