(4-{[methyl(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amino]methyl}oxan-4-yl)methanol

• ChemBase编号: 448221
• 分子式: C19H29NO3
• 平均质量: 319.43846
• 单一同位素质量: 319.21474379
• SMILES: c12c(OCCC(C1)CN(CC1(CO)CCOCC1)C)cccc2
• Canonical SMILES: OCC1(CCOCC1)CN(CC1CCOc2c(C1)cccc2)C
• InChI: InChI=1S/C19H29NO3/c1-20(14-19(15-21)7-10-22-11-8-19)13-16-6-9-23-18-5-3-2-4-17(18)12-16/h2-5,16,21H,6-15H2,1H3
• InChIKey: RFOBDCUJAMKNCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[methyl(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amino]methyl}oxan-4-yl)methanol
• IUPAC传统名: (4-{[methyl(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amino]methyl}oxan-4-yl)methanol
• 别名: (4-{[methyl(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)amino]methyl}tetrahydro-2H-pyran-4-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.063431
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5571042
• LogD (pH = 7.4): -0.6288582
• Log P: 1.9006577
• 摩尔折射率: 92.6262 cm^3
• 极化性: 36.248127 Å^3
• 极化表面积: 41.93 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: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -2.6
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5