[4-({[(4-methoxy-2,3-dimethylphenyl)methyl](methyl)amino}methyl)oxan-4-yl]methanol

• ChemBase编号: 390673
• 分子式: C18H29NO3
• 平均质量: 307.42776
• 单一同位素质量: 307.21474379
• SMILES: c1(c(CN(CC2(CO)CCOCC2)C)ccc(c1C)OC)C
• Canonical SMILES: OCC1(CCOCC1)CN(Cc1ccc(c(c1C)C)OC)C
• InChI: InChI=1S/C18H29NO3/c1-14-15(2)17(21-4)6-5-16(14)11-19(3)12-18(13-20)7-9-22-10-8-18/h5-6,20H,7-13H2,1-4H3
• InChIKey: QQAUDQJWPZEIQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({[(4-methoxy-2,3-dimethylphenyl)methyl](methyl)amino}methyl)oxan-4-yl]methanol
• IUPAC传统名: [4-({[(4-methoxy-2,3-dimethylphenyl)methyl](methyl)amino}methyl)oxan-4-yl]methanol
• 别名: (4-{[(4-methoxy-2,3-dimethylbenzyl)(methyl)amino]methyl}tetrahydro-2H-pyran-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.06341
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9730529
• LogD (pH = 7.4): 0.535281
• Log P: 2.3028307
• 摩尔折射率: 90.6126 cm^3
• 极化性: 35.054775 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -2.4
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6