1-phenyl-4-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-1,4-diazepane

• ChemBase编号: 550388
• 分子式: C18H20N2O3S
• 平均质量: 344.428
• 单一同位素质量: 344.11946351
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1CCN(c2ccccc2)CCC1
• Canonical SMILES: O=C(c1scc2c1OCCO2)N1CCCN(CC1)c1ccccc1
• InChI: InChI=1S/C18H20N2O3S/c21-18(17-16-15(13-24-17)22-11-12-23-16)20-8-4-7-19(9-10-20)14-5-2-1-3-6-14/h1-3,5-6,13H,4,7-12H2
• InChIKey: PBFZFBIGGVTLRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-4-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-1,4-diazepane
• IUPAC传统名: 1-phenyl-4-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-1,4-diazepane
• 别名: 1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-4-phenyl-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4120495
• LogD (pH = 7.4): 2.4942954
• Log P: 2.4954517
• 摩尔折射率: 94.1911 cm^3
• 极化性: 35.369297 Å^3
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.34
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 2