6-({[2-(2,3-dihydro-1H-indol-1-yl)ethyl]amino}methyl)-1,4-oxazepan-6-ol

• ChemBase编号: 565723
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: N1(c2c(CC1)cccc2)CCNCC1(O)CNCCOC1
• Canonical SMILES: OC1(CNCCN2CCc3c2cccc3)CNCCOC1
• InChI: InChI=1S/C16H25N3O2/c20-16(12-18-7-10-21-13-16)11-17-6-9-19-8-5-14-3-1-2-4-15(14)19/h1-4,17-18,20H,5-13H2
• InChIKey: PIOZUANTJCNPNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({[2-(2,3-dihydro-1H-indol-1-yl)ethyl]amino}methyl)-1,4-oxazepan-6-ol
• IUPAC传统名: 6-({[2-(2,3-dihydroindol-1-yl)ethyl]amino}methyl)-1,4-oxazepan-6-ol
• 别名: 6-({[2-(2,3-dihydro-1H-indol-1-yl)ethyl]amino}methyl)-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 13.302167
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.5532365
• LogD (pH = 7.4): -1.9045976
• Log P: 0.46730468
• 摩尔折射率: 84.1716 cm^3
• 极化性: 32.711594 Å^3
• 极化表面积: 56.76 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: 0.35
• LOG S: -0.41
• 极化表面积: 56.76 Å^2
• 可自由旋转的化学键: 5