N-(1-hydroxybutan-2-yl)-N-(pyridin-2-ylmethyl)-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide

• ChemBase编号: 750819
• 分子式: C17H20N2O4S
• 平均质量: 348.4167
• 单一同位素质量: 348.11437813
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N(Cc1ncccc1)C(CO)CC
• Canonical SMILES: CCC(N(C(=O)c1scc2c1OCCO2)Cc1ccccn1)CO
• InChI: InChI=1S/C17H20N2O4S/c1-2-13(10-20)19(9-12-5-3-4-6-18-12)17(21)16-15-14(11-24-16)22-7-8-23-15/h3-6,11,13,20H,2,7-10H2,1H3
• InChIKey: RWCQHWVMBYGVNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-N-(pyridin-2-ylmethyl)-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-N-(pyridin-2-ylmethyl)-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• 别名: N-[1-(hydroxymethyl)propyl]-N-(pyridin-2-ylmethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.093625
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5168613
• LogD (pH = 7.4): 1.5342929
• Log P: 1.5345201
• 摩尔折射率: 89.9457 cm^3
• 极化性: 34.71618 Å^3
• 极化表面积: 71.89 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: 5
• 质子供体: 1
• Log P: 1.57
• LOG S: -1.78
• 极化表面积: 71.89 Å^2
• 可自由旋转的化学键: 6