6-{[(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)amino]methyl}-1,4-oxazepan-6-ol

• ChemBase编号: 485310
• 分子式: C16H24N2O3
• 平均质量: 292.37336
• 单一同位素质量: 292.17869264
• SMILES: C1(O)(CNCCOC1)CNCc1cc2c(OCCC2)cc1
• Canonical SMILES: OC1(CNCc2ccc3c(c2)CCCO3)CNCCOC1
• InChI: InChI=1S/C16H24N2O3/c19-16(10-17-5-7-20-12-16)11-18-9-13-3-4-15-14(8-13)2-1-6-21-15/h3-4,8,17-19H,1-2,5-7,9-12H2
• InChIKey: KYPKPYSEJOJHOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)amino]methyl}-1,4-oxazepan-6-ol
• IUPAC传统名: 6-{[(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)amino]methyl}-1,4-oxazepan-6-ol
• 别名: 6-{[(3,4-dihydro-2H-chromen-6-ylmethyl)amino]methyl}-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.301663
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.447945
• LogD (pH = 7.4): -1.7998366
• Log P: 0.5689105
• 摩尔折射率: 81.3308 cm^3
• 极化性: 32.246166 Å^3
• 极化表面积: 62.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.04
• LOG S: -0.8
• 极化表面积: 62.75 Å^2
• 可自由旋转的化学键: 4