N-(3-chloro-4-phenoxyphenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide

• ChemBase编号: 515307
• 分子式: C19H21ClN2O4
• 平均质量: 376.83404
• 单一同位素质量: 376.11898484
• SMILES: C(=O)(N1CC(COCC1)CO)Nc1cc(c(Oc2ccccc2)cc1)Cl
• Canonical SMILES: OCC1COCCN(C1)C(=O)Nc1ccc(c(c1)Cl)Oc1ccccc1
• InChI: InChI=1S/C19H21ClN2O4/c20-17-10-15(6-7-18(17)26-16-4-2-1-3-5-16)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: DGTZVVCNTOROKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-4-phenoxyphenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide
• IUPAC传统名: N-(3-chloro-4-phenoxyphenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide
• 别名: N-(3-chloro-4-phenoxyphenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.534091
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.574278
• LogD (pH = 7.4): 2.5742776
• Log P: 2.574278
• 摩尔折射率: 100.3609 cm^3
• 极化性: 38.38594 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.27
• LOG S: -3.89
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 4