6-({[(4-phenylphenyl)methyl]amino}methyl)-1,4-oxazepan-6-ol

• ChemBase编号: 549882
• 分子式: C19H24N2O2
• 平均质量: 312.40606
• 单一同位素质量: 312.18377802
• SMILES: C1(O)(CNCCOC1)CNCc1ccc(c2ccccc2)cc1
• Canonical SMILES: OC1(CNCc2ccc(cc2)c2ccccc2)CNCCOC1
• InChI: InChI=1S/C19H24N2O2/c22-19(13-20-10-11-23-15-19)14-21-12-16-6-8-18(9-7-16)17-4-2-1-3-5-17/h1-9,20-22H,10-15H2
• InChIKey: SRDVRGQUKHLQOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({[(4-phenylphenyl)methyl]amino}methyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 6-({[(4-phenylphenyl)methyl]amino}methyl)-1,4-oxazepan-6-ol
• 别名: 6-{[(biphenyl-4-ylmethyl)amino]methyl}-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.301676
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.1311803
• LogD (pH = 7.4): -0.4845879
• Log P: 1.8893499
• 摩尔折射率: 92.0932 cm^3
• 极化性: 37.858883 Å^3
• 极化表面积: 53.52 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: 3
• Log P: 2.16
• LOG S: -1.59
• 极化表面积: 53.52 Å^2
• 可自由旋转的化学键: 5