1-(1H-indol-5-ylmethyl)-4-(1,2-oxazole-3-carbonyl)-1,4-diazepan-6-ol

• ChemBase编号: 453321
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: N1(C(=O)c2nocc2)CC(CN(Cc2cc3c([nH]cc3)cc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1nocc1)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C18H20N4O3/c23-15-11-21(10-13-1-2-16-14(9-13)3-5-19-16)6-7-22(12-15)18(24)17-4-8-25-20-17/h1-5,8-9,15,19,23H,6-7,10-12H2
• InChIKey: NHUBZRYONRPXGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1H-indol-5-ylmethyl)-4-(1,2-oxazole-3-carbonyl)-1,4-diazepan-6-ol
• IUPAC传统名: 1-(1H-indol-5-ylmethyl)-4-(1,2-oxazole-3-carbonyl)-1,4-diazepan-6-ol
• 别名: 1-(1H-indol-5-ylmethyl)-4-(isoxazol-3-ylcarbonyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.490681
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.75321424
• LogD (pH = 7.4): 0.8001677
• Log P: 1.0616537
• 摩尔折射率: 93.7115 cm^3
• 极化性: 36.412987 Å^3
• 极化表面积: 85.6 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: 5
• 质子供体: 2
• Log P: -0.92
• LOG S: -2.2
• 极化表面积: 85.6 Å^2
• 可自由旋转的化学键: 3