1-(1H-indol-5-ylmethyl)-4-(oxan-4-yl)-1,4-diazepan-6-ol

• ChemBase编号: 548421
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: N1(CC(CN(Cc2cc3c([nH]cc3)cc2)CC1)O)C1CCOCC1
• Canonical SMILES: OC1CN(CCN(C1)C1CCOCC1)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C19H27N3O2/c23-18-13-21(7-8-22(14-18)17-4-9-24-10-5-17)12-15-1-2-19-16(11-15)3-6-20-19/h1-3,6,11,17-18,20,23H,4-5,7-10,12-14H2
• InChIKey: QQLJSZQCQQQMFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-indol-5-ylmethyl)-4-(oxan-4-yl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-(1H-indol-5-ylmethyl)-4-(oxan-4-yl)-1,4-diazepan-6-ol
• 别名: 1-(1H-indol-5-ylmethyl)-4-(tetrahydro-2H-pyran-4-yl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.509664
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3381484
• LogD (pH = 7.4): -0.9135216
• Log P: 1.1913753
• 摩尔折射率: 96.1753 cm^3
• 极化性: 38.71219 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