(4-{[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(methyl)amino]methyl}oxan-4-yl)methanol

• ChemBase编号: 861191
• 分子式: C17H25NO4
• 平均质量: 307.3847
• 单一同位素质量: 307.17835829
• SMILES: c12c(OCCO2)ccc(c1)CN(CC1(CO)CCOCC1)C
• Canonical SMILES: OCC1(CCOCC1)CN(Cc1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C17H25NO4/c1-18(12-17(13-19)4-6-20-7-5-17)11-14-2-3-15-16(10-14)22-9-8-21-15/h2-3,10,19H,4-9,11-13H2,1H3
• InChIKey: NDQBMBQNPBQBCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(methyl)amino]methyl}oxan-4-yl)methanol
• IUPAC传统名: (4-{[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(methyl)amino]methyl}oxan-4-yl)methanol
• 别名: (4-{[(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)(methyl)amino]methyl}tetrahydro-2H-pyran-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.06341
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.139493
• LogD (pH = 7.4): -0.4635874
• Log P: 0.94679165
• 摩尔折射率: 85.0244 cm^3
• 极化性: 33.321045 Å^3
• 极化表面积: 51.16 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: 1
• Log P: 1.25
• LOG S: -1.5
• 极化表面积: 51.16 Å^2
• 可自由旋转的化学键: 5