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

• ChemBase编号: 592780
• 分子式: C19H21NO4S
• 平均质量: 359.43934
• 单一同位素质量: 359.11912916
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N(C1CC1)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN(C(=O)c1scc2c1OCCO2)C1CC1
• InChI: InChI=1S/C19H21NO4S/c1-2-22-15-7-3-13(4-8-15)11-20(14-5-6-14)19(21)18-17-16(12-25-18)23-9-10-24-17/h3-4,7-8,12,14H,2,5-6,9-11H2,1H3
• InChIKey: XKQAOYGZYAEEDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-[(4-ethoxyphenyl)methyl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• IUPAC传统名: N-cyclopropyl-N-[(4-ethoxyphenyl)methyl]-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• 别名: N-cyclopropyl-N-(4-ethoxybenzyl)-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): 3.0864265
• LogD (pH = 7.4): 3.0864265
• Log P: 3.0864265
• 摩尔折射率: 95.8127 cm^3
• 极化性: 36.749695 Å^3
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.49
• LOG S: -4.8
• 极化表面积: 48.0 Å^2
• 可自由旋转的化学键: 6