6-({[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]amino}methyl)-1,4-oxazepan-6-ol

• ChemBase编号: 440744
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: N1(c2c(CCC1)cccc2)CCCNCC1(O)CNCCOC1
• Canonical SMILES: OC1(CNCCCN2CCCc3c2cccc3)CNCCOC1
• InChI: InChI=1S/C18H29N3O2/c22-18(14-20-9-12-23-15-18)13-19-8-4-11-21-10-3-6-16-5-1-2-7-17(16)21/h1-2,5,7,19-20,22H,3-4,6,8-15H2
• InChIKey: OIWALQFUPRGZMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.304021
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.284378
• LogD (pH = 7.4): -1.8163085
• Log P: 0.97183305
• 摩尔折射率: 93.638 cm^3
• 极化性: 36.397068 Å^3
• 极化表面积: 56.76 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: 3
• Log P: 1.21
• LOG S: -1.45
• 极化表面积: 56.76 Å^2
• 可自由旋转的化学键: 6