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

• ChemBase编号: 377350
• 分子式: C18H16N2O3S
• 平均质量: 340.39624
• 单一同位素质量: 340.08816338
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N(Cc1c2c(nccc2)ccc1)C
• Canonical SMILES: CN(C(=O)c1scc2c1OCCO2)Cc1cccc2c1cccn2
• InChI: InChI=1S/C18H16N2O3S/c1-20(10-12-4-2-6-14-13(12)5-3-7-19-14)18(21)17-16-15(11-24-17)22-8-9-23-16/h2-7,11H,8-10H2,1H3
• InChIKey: GIYCSDFBGGKRHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(quinolin-5-ylmethyl)-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• IUPAC传统名: N-methyl-N-(quinolin-5-ylmethyl)-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• 别名: N-methyl-N-(5-quinolinylmethyl)-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): 2.5612965
• LogD (pH = 7.4): 2.579147
• Log P: 2.5793798
• 摩尔折射率: 91.311 cm^3
• 极化性: 36.010666 Å^3
• 极化表面积: 51.66 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: 3.07
• LOG S: -4.3
• 极化表面积: 51.66 Å^2
• 可自由旋转的化学键: 3