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

• ChemBase编号: 423051
• 分子式: C15H25N3O3
• 平均质量: 295.3773
• 单一同位素质量: 295.18959168
• SMILES: c1(noc2c1CCCC2)CN(CC1(O)CNCCOC1)C
• Canonical SMILES: CN(CC1(O)CNCCOC1)Cc1noc2c1CCCC2
• InChI: InChI=1S/C15H25N3O3/c1-18(10-15(19)9-16-6-7-20-11-15)8-13-12-4-2-3-5-14(12)21-17-13/h16,19H,2-11H2,1H3
• InChIKey: KLOAROXXZBIPGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.292459
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2593048
• LogD (pH = 7.4): -1.5195568
• Log P: 0.28753763
• 摩尔折射率: 80.6852 cm^3
• 极化性: 31.182924 Å^3
• 极化表面积: 70.76 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: 2
• Log P: 0.41
• LOG S: 0.003
• 极化表面积: 70.76 Å^2
• 可自由旋转的化学键: 4