1-(2,3-dihydro-1H-inden-2-yl)-4-(1,2-oxazole-3-carbonyl)-1,4-diazepan-6-ol

• ChemBase编号: 784708
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: N1(C(=O)c2nocc2)CC(CN(C2Cc3c(C2)cccc3)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)c1ccon1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H21N3O3/c22-16-11-20(15-9-13-3-1-2-4-14(13)10-15)6-7-21(12-16)18(23)17-5-8-24-19-17/h1-5,8,15-16,22H,6-7,9-12H2
• InChIKey: QVQKBAYHWGKGMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.4960165
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.9362703
• LogD (pH = 7.4): 0.79696035
• Log P: 1.3512084
• 摩尔折射率: 90.3598 cm^3
• 极化性: 34.037025 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.12
• LOG S: -2.79
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 2