N-methyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide

• ChemBase编号: 385087
• 分子式: C20H26N2O4S
• 平均质量: 390.49644
• 单一同位素质量: 390.16132832
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N(CC1CCN(Cc2oc(cc2)C)CC1)C
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)CN(C(=O)c1scc2c1OCCO2)C
• InChI: InChI=1S/C20H26N2O4S/c1-14-3-4-16(26-14)12-22-7-5-15(6-8-22)11-21(2)20(23)19-18-17(13-27-19)24-9-10-25-18/h3-4,13,15H,5-12H2,1-2H3
• InChIKey: DYKPMNUXZGCCKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• IUPAC传统名: N-methyl-N-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• 别名: N-methyl-N-({1-[(5-methyl-2-furyl)methyl]piperidin-4-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): -0.66304773
• LogD (pH = 7.4): 1.0962075
• Log P: 2.16894
• 摩尔折射率: 105.1994 cm^3
• 极化性: 39.92889 Å^3
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.91
• 极化表面积: 55.15 Å^2
• 可自由旋转的化学键: 5