6-{[2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methyl}pyridine-2-carboxylic acid

• ChemBase编号: 788494
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: n1c(C(=O)O)cccc1CN1CC(OCCC1)CN1CCOCC1
• Canonical SMILES: OC(=O)c1cccc(n1)CN1CCCOC(C1)CN1CCOCC1
• InChI: InChI=1S/C17H25N3O4/c21-17(22)16-4-1-3-14(18-16)11-20-5-2-8-24-15(13-20)12-19-6-9-23-10-7-19/h1,3-4,15H,2,5-13H2,(H,21,22)
• InChIKey: AJRQEYNVGVSWSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methyl}pyridine-2-carboxylic acid
• IUPAC传统名: 6-{[2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methyl}pyridine-2-carboxylic acid
• 别名: 6-{[2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methyl}pyridine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2646725
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.336961
• LogD (pH = 7.4): -2.4070132
• Log P: -2.2402256
• 摩尔折射率: 89.5095 cm^3
• 极化性: 35.027225 Å^3
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.24
• LOG S: -1.44
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 5