1-(1H-indol-7-ylmethyl)-4-(oxan-4-yl)-1,4-diazepan-6-ol

• ChemBase编号: 499901
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(CC(CN(Cc2c3[nH]ccc3ccc2)CC1)O)C1CCOCC1
• Canonical SMILES: OC1CN(CCN(C1)C1CCOCC1)Cc1cccc2c1[nH]cc2
• InChI: InChI=1S/C19H27N3O2/c23-18-13-21(8-9-22(14-18)17-5-10-24-11-6-17)12-16-3-1-2-15-4-7-20-19(15)16/h1-4,7,17-18,20,23H,5-6,8-14H2
• InChIKey: IENPPZANJIUVEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-indol-7-ylmethyl)-4-(oxan-4-yl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-(1H-indol-7-ylmethyl)-4-(oxan-4-yl)-1,4-diazepan-6-ol
• 别名: 1-(1H-indol-7-ylmethyl)-4-(tetrahydro-2H-pyran-4-yl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.50472
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4839323
• LogD (pH = 7.4): -1.068759
• Log P: 1.1913753
• 摩尔折射率: 96.1753 cm^3
• 极化性: 38.713287 Å^3
• 极化表面积: 51.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.65
• LOG S: -2.86
• 极化表面积: 51.73 Å^2
• 可自由旋转的化学键: 3