N-[4-(3-fluorophenyl)phenyl]-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide

• ChemBase编号: 761678
• 分子式: C19H21FN2O3
• 平均质量: 344.3800432
• 单一同位素质量: 344.15362076
• SMILES: C(=O)(N1CC(COCC1)CO)Nc1ccc(c2cc(F)ccc2)cc1
• Canonical SMILES: OCC1COCCN(C1)C(=O)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C19H21FN2O3/c20-17-3-1-2-16(10-17)15-4-6-18(7-5-15)21-19(24)22-8-9-25-13-14(11-22)12-23/h1-7,10,14,23H,8-9,11-13H2,(H,21,24)
• InChIKey: GLGUSALIMXRNQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-fluorophenyl)phenyl]-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-[4-(3-fluorophenyl)phenyl]-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide
• 别名: N-(3'-fluorobiphenyl-4-yl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.347219
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2598734
• LogD (pH = 7.4): 2.259873
• Log P: 2.2598734
• 摩尔折射率: 94.6679 cm^3
• 极化性: 36.728634 Å^3
• 极化表面积: 61.8 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: 3
• 质子供体: 2
• Log P: 1.92
• LOG S: -3.35
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 3