6-({[(1,5-dimethyl-1H-indazol-3-yl)methyl]amino}methyl)-1,4-oxazepan-6-ol

• ChemBase编号: 442040
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: n1n(c2c(c1CNCC1(O)CNCCOC1)cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(CNCC1(O)CNCCOC1)nn2C
• InChI: InChI=1S/C16H24N4O2/c1-12-3-4-15-13(7-12)14(19-20(15)2)8-18-10-16(21)9-17-5-6-22-11-16/h3-4,7,17-18,21H,5-6,8-11H2,1-2H3
• InChIKey: ISLGEUBATAXLTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({[(1,5-dimethyl-1H-indazol-3-yl)methyl]amino}methyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 6-({[(1,5-dimethylindazol-3-yl)methyl]amino}methyl)-1,4-oxazepan-6-ol
• 别名: 6-({[(1,5-dimethyl-1H-indazol-3-yl)methyl]amino}methyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.300963
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.070317
• LogD (pH = 7.4): -1.6428171
• Log P: 0.28375578
• 摩尔折射率: 96.7071 cm^3
• 极化性: 34.690025 Å^3
• 极化表面积: 71.34 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: 5
• 质子供体: 3
• Log P: 0.57
• LOG S: -0.01
• 极化表面积: 71.34 Å^2
• 可自由旋转的化学键: 4