1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(dimethyl-1,2-oxazol-4-yl)propan-1-one

• ChemBase编号: 540211
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c1(c(onc1C)C)CCC(=O)N1CC(CN(Cc2ccccc2)CC1)O
• Canonical SMILES: OC1CN(CCN(C1)C(=O)CCc1c(C)noc1C)Cc1ccccc1
• InChI: InChI=1S/C20H27N3O3/c1-15-19(16(2)26-21-15)8-9-20(25)23-11-10-22(13-18(24)14-23)12-17-6-4-3-5-7-17/h3-7,18,24H,8-14H2,1-2H3
• InChIKey: WWFLPLHHCOHQNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(dimethyl-1,2-oxazol-4-yl)propan-1-one
• IUPAC传统名: 1-(4-benzyl-6-hydroxy-1,4-diazepan-1-yl)-3-(dimethyl-1,2-oxazol-4-yl)propan-1-one
• 别名: 1-benzyl-4-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-1,4-diazepan-6-ol

理论计算性质

JChem

• Acid pKa: 14.496659
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.854906
• LogD (pH = 7.4): 0.8523124
• Log P: 1.3327069
• 摩尔折射率: 101.3906 cm^3
• 极化性: 38.631725 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.16
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 5