6-(hydroxymethyl)-N-(3-methylcinnolin-5-yl)-1,4-oxazepane-4-carboxamide

• ChemBase编号: 694596
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: C(=O)(N1CC(COCC1)CO)Nc1c2c(nnc(c2)C)ccc1
• Canonical SMILES: OCC1COCCN(C1)C(=O)Nc1cccc2c1cc(C)nn2
• InChI: InChI=1S/C16H20N4O3/c1-11-7-13-14(3-2-4-15(13)19-18-11)17-16(22)20-5-6-23-10-12(8-20)9-21/h2-4,7,12,21H,5-6,8-10H2,1H3,(H,17,22)
• InChIKey: FHFMNRWQICIVLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(hydroxymethyl)-N-(3-methylcinnolin-5-yl)-1,4-oxazepane-4-carboxamide
• IUPAC传统名: 6-(hydroxymethyl)-N-(3-methylcinnolin-5-yl)-1,4-oxazepane-4-carboxamide
• 别名: 6-(hydroxymethyl)-N-(3-methylcinnolin-5-yl)-1,4-oxazepane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.522664
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.22368522
• LogD (pH = 7.4): -0.22083853
• Log P: -0.22079897
• 摩尔折射率: 87.6914 cm^3
• 极化性: 33.634773 Å^3
• 极化表面积: 87.58 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: -0.99
• LOG S: -1.97
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 2