3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)-1-(6-hydroxy-1,4-oxazepan-4-yl)propan-1-one

• ChemBase编号: 495737
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: n1c2c([nH]c1CCC(=O)N1CC(O)COCC1)ccc(c2C)C
• Canonical SMILES: OC1COCCN(C1)C(=O)CCc1nc2c([nH]1)ccc(c2C)C
• InChI: InChI=1S/C17H23N3O3/c1-11-3-4-14-17(12(11)2)19-15(18-14)5-6-16(22)20-7-8-23-10-13(21)9-20/h3-4,13,21H,5-10H2,1-2H3,(H,18,19)
• InChIKey: JWVLTHYKDYOPQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)-1-(6-hydroxy-1,4-oxazepan-4-yl)propan-1-one
• IUPAC传统名: 3-(4,5-dimethyl-1H-1,3-benzodiazol-2-yl)-1-(6-hydroxy-1,4-oxazepan-4-yl)propan-1-one
• 别名: 4-[3-(4,5-dimethyl-1H-benzimidazol-2-yl)propanoyl]-1,4-oxazepan-6-ol

理论计算性质

JChem

• Acid pKa: 12.5858755
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.36826345
• LogD (pH = 7.4): 1.0039972
• Log P: 1.0258484
• 摩尔折射率: 87.0375 cm^3
• 极化性: 34.691727 Å^3
• 极化表面积: 78.45 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: 1.29
• LOG S: -2.62
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 3