methyl({[5-(oxan-2-yl)furan-2-yl]methyl})(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine

• ChemBase编号: 560577
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: c1(noc2c1CCCC2)CN(Cc1oc(cc1)C1OCCCC1)C
• Canonical SMILES: CN(Cc1noc2c1CCCC2)Cc1ccc(o1)C1CCCCO1
• InChI: InChI=1S/C19H26N2O3/c1-21(13-16-15-6-2-3-7-17(15)24-20-16)12-14-9-10-19(23-14)18-8-4-5-11-22-18/h9-10,18H,2-8,11-13H2,1H3
• InChIKey: POGWPWHZSHQCRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({[5-(oxan-2-yl)furan-2-yl]methyl})(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine
• IUPAC传统名: methyl({[5-(oxan-2-yl)furan-2-yl]methyl})(4,5,6,7-tetrahydro-1,2-benzoxazol-3-ylmethyl)amine
• 别名: N-methyl-1-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-yl)-N-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2020366
• LogD (pH = 7.4): 3.0342333
• Log P: 3.0676386
• 摩尔折射率: 93.2945 cm^3
• 极化性: 35.471237 Å^3
• 极化表面积: 51.64 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: 5
• 质子供体: 0
• Log P: 3.08
• LOG S: -3.23
• 极化表面积: 51.64 Å^2
• 可自由旋转的化学键: 5