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

• ChemBase编号: 322525
• 分子式: C17H17NO4S
• 平均质量: 331.38618
• 单一同位素质量: 331.08782903
• SMILES: c1(c2c(cs1)OCCO2)C(=O)NCC1c2c(CCO1)cccc2
• Canonical SMILES: O=C(c1scc2c1OCCO2)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C17H17NO4S/c19-17(16-15-14(10-23-16)21-7-8-22-15)18-9-13-12-4-2-1-3-11(12)5-6-20-13/h1-4,10,13H,5-9H2,(H,18,19)
• InChIKey: OQYSCZBBZMGLKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• IUPAC传统名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• 别名: N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.4426155
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2507293
• LogD (pH = 7.4): 2.2507288
• Log P: 2.2507293
• 摩尔折射率: 86.5163 cm^3
• 极化性: 33.0225 Å^3
• 极化表面积: 56.79 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: 1
• Log P: 1.88
• LOG S: -3.22
• 极化表面积: 56.79 Å^2
• 可自由旋转的化学键: 3