1-{6-hydroxy-4-[(2-methyl-1,3-oxazol-4-yl)methyl]-1,4-diazepan-1-yl}-2-phenylethan-1-one

• ChemBase编号: 641744
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: N1(C(=O)Cc2ccccc2)CC(CN(Cc2nc(oc2)C)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)Cc1ccccc1)Cc1coc(n1)C
• InChI: InChI=1S/C18H23N3O3/c1-14-19-16(13-24-14)10-20-7-8-21(12-17(22)11-20)18(23)9-15-5-3-2-4-6-15/h2-6,13,17,22H,7-12H2,1H3
• InChIKey: OVNOGXMQWMDUBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-hydroxy-4-[(2-methyl-1,3-oxazol-4-yl)methyl]-1,4-diazepan-1-yl}-2-phenylethan-1-one
• IUPAC传统名: 1-{6-hydroxy-4-[(2-methyl-1,3-oxazol-4-yl)methyl]-1,4-diazepan-1-yl}-2-phenylethanone
• 别名: 1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-(phenylacetyl)-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496551
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24244668
• LogD (pH = 7.4): 0.32394993
• Log P: 0.3390894
• 摩尔折射率: 90.2343 cm^3
• 极化性: 35.03058 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.11
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 4