6-(hydroxymethyl)-N-(2,2,4,4-tetrafluoro-2,4-dihydro-1,3-benzodioxin-6-yl)-1,4-oxazepane-4-carboxamide

• ChemBase编号: 639600
• 分子式: C15H16F4N2O5
• 平均质量: 380.2915528
• 单一同位素质量: 380.0995345
• SMILES: C1(OC(Oc2c1cc(NC(=O)N1CC(COCC1)CO)cc2)(F)F)(F)F
• Canonical SMILES: OCC1COCCN(C1)C(=O)Nc1ccc2c(c1)C(F)(F)OC(O2)(F)F
• InChI: InChI=1S/C15H16F4N2O5/c16-14(17)11-5-10(1-2-12(11)25-15(18,19)26-14)20-13(23)21-3-4-24-8-9(6-21)7-22/h1-2,5,9,22H,3-4,6-8H2,(H,20,23)
• InChIKey: UARSRZSGVDNGRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(hydroxymethyl)-N-(2,2,4,4-tetrafluoro-2,4-dihydro-1,3-benzodioxin-6-yl)-1,4-oxazepane-4-carboxamide
• IUPAC传统名: 6-(hydroxymethyl)-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)-1,4-oxazepane-4-carboxamide
• 别名: 6-(hydroxymethyl)-N-(2,2,4,4-tetrafluoro-4H-1,3-benzodioxin-6-yl)-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.487489
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3675108
• LogD (pH = 7.4): 2.3675103
• Log P: 2.3675108
• 摩尔折射率: 78.8211 cm^3
• 极化性: 29.971579 Å^3
• 极化表面积: 80.26 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: 5
• 质子供体: 2
• Log P: 0.34
• LOG S: -3.57
• 极化表面积: 80.26 Å^2
• 可自由旋转的化学键: 2