1-[6-hydroxy-4-(1H-indol-5-ylmethyl)-1,4-diazepan-1-yl]propan-1-one

• ChemBase编号: 838534
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: N1(C(=O)CC)CC(CN(Cc2cc3c([nH]cc3)cc2)CC1)O
• Canonical SMILES: CCC(=O)N1CCN(CC(C1)O)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C17H23N3O2/c1-2-17(22)20-8-7-19(11-15(21)12-20)10-13-3-4-16-14(9-13)5-6-18-16/h3-6,9,15,18,21H,2,7-8,10-12H2,1H3
• InChIKey: OMNHXQMMQNMDLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-hydroxy-4-(1H-indol-5-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
• IUPAC传统名: 1-[6-hydroxy-4-(1H-indol-5-ylmethyl)-1,4-diazepan-1-yl]propan-1-one
• 别名: 1-(1H-indol-5-ylmethyl)-4-propionyl-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.491371
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.0478603
• LogD (pH = 7.4): 0.6644487
• Log P: 1.1576194
• 摩尔折射率: 86.5979 cm^3
• 极化性: 34.733944 Å^3
• 极化表面积: 59.57 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: 3
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.28
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 3