6-(pyrrolidin-1-ylmethyl)-4-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-1,4-oxazepan-6-ol

• ChemBase编号: 479428
• 分子式: C17H24N2O5S
• 平均质量: 368.44786
• 单一同位素质量: 368.14059288
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1CC(CN2CCCC2)(O)COCC1
• Canonical SMILES: O=C(c1scc2c1OCCO2)N1CCOCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C17H24N2O5S/c20-16(15-14-13(9-25-15)23-7-8-24-14)19-5-6-22-12-17(21,11-19)10-18-3-1-2-4-18/h9,21H,1-8,10-12H2
• InChIKey: TWLFCCNYZMBGLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(pyrrolidin-1-ylmethyl)-4-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-1,4-oxazepan-6-ol
• IUPAC传统名: 6-(pyrrolidin-1-ylmethyl)-4-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}-1,4-oxazepan-6-ol
• 别名: 4-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.263814
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.9976437
• LogD (pH = 7.4): -1.3981634
• Log P: 0.19662745
• 摩尔折射率: 93.2638 cm^3
• 极化性: 36.047523 Å^3
• 极化表面积: 71.47 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: 6
• 质子供体: 1
• Log P: 1.62
• LOG S: -2.93
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 3