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

• ChemBase编号: 542994
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: n1c(C(=O)O)cccc1CN1CC(OCCC1)CN1CCCC1
• Canonical SMILES: OC(=O)c1cccc(n1)CN1CCCOC(C1)CN1CCCC1
• InChI: InChI=1S/C17H25N3O3/c21-17(22)16-6-3-5-14(18-16)11-20-9-4-10-23-15(13-20)12-19-7-1-2-8-19/h3,5-6,15H,1-2,4,7-13H2,(H,21,22)
• InChIKey: QOMQIKAHQRUIJN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.251551
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9170657
• LogD (pH = 7.4): -1.5942268
• Log P: -1.6003559
• 摩尔折射率: 87.976 cm^3
• 极化性: 34.312996 Å^3
• 极化表面积: 65.9 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: 6
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.25
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 5