N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide

• ChemBase编号: 858658
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(nc2c([nH]1)cccc2)c1ccc(NC(=O)N2CC(COCC2)CO)cc1
• Canonical SMILES: OCC1COCCN(C1)C(=O)Nc1ccc(cc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H22N4O3/c25-12-14-11-24(9-10-27-13-14)20(26)21-16-7-5-15(6-8-16)19-22-17-3-1-2-4-18(17)23-19/h1-8,14,25H,9-13H2,(H,21,26)(H,22,23)
• InChIKey: VSHHINXHHHMNTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-[4-(1H-1,3-benzodiazol-2-yl)phenyl]-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide
• 别名: N-[4-(1H-benzimidazol-2-yl)phenyl]-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.505497
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6245191
• LogD (pH = 7.4): 1.7785404
• Log P: 1.7809746
• 摩尔折射率: 113.3274 cm^3
• 极化性: 40.711662 Å^3
• 极化表面积: 90.48 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: 3
• Log P: 1.3
• LOG S: -2.98
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 3