6-({[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]amino}methyl)-1,4-oxazepan-6-ol

• ChemBase编号: 632190
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c1(c2c(cnc1C)CNCC2)CNCC1(O)CNCCOC1
• Canonical SMILES: Cc1ncc2c(c1CNCC1(O)CNCCOC1)CCNC2
• InChI: InChI=1S/C16H26N4O2/c1-12-15(14-2-3-17-6-13(14)7-20-12)8-19-10-16(21)9-18-4-5-22-11-16/h7,17-19,21H,2-6,8-11H2,1H3
• InChIKey: FUIIWPGAGVBNIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]amino}methyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 6-({[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]amino}methyl)-1,4-oxazepan-6-ol
• 别名: 6-({[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]amino}methyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.301386
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -9.116916
• LogD (pH = 7.4): -4.936555
• Log P: -1.2459403
• 摩尔折射率: 85.9492 cm^3
• 极化性: 33.956898 Å^3
• 极化表面积: 78.44 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: 6
• 质子供体: 4
• Log P: -1.44
• LOG S: 0.51
• 极化表面积: 78.44 Å^2
• 可自由旋转的化学键: 4