6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-1-[(3-methoxyphenyl)methyl]-4-[(4-methyl-1H-imidazol-5-yl)methyl]-1,4-diazepan-2-one

• ChemBase编号: 558768
• 分子式: C24H31N5O4
• 平均质量: 453.53404
• 单一同位素质量: 453.2376045
• SMILES: c1(c(onc1C)C)COC1CN(C(=O)CN(Cc2c(nc[nH]2)C)C1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(OCc2c(C)onc2C)CN(CC1=O)Cc1[nH]cnc1C
• InChI: InChI=1S/C24H31N5O4/c1-16-22(18(3)33-27-16)14-32-21-10-28(12-23-17(2)25-15-26-23)13-24(30)29(11-21)9-19-6-5-7-20(8-19)31-4/h5-8,15,21H,9-14H2,1-4H3,(H,25,26)
• InChIKey: XFEKGBMAZFNALW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-1-[(3-methoxyphenyl)methyl]-4-[(4-methyl-1H-imidazol-5-yl)methyl]-1,4-diazepan-2-one
• IUPAC传统名: 6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-1-[(3-methoxyphenyl)methyl]-4-[(5-methyl-3H-imidazol-4-yl)methyl]-1,4-diazepan-2-one
• 别名: 6-[(3,5-dimethyl-4-isoxazolyl)methoxy]-1-(3-methoxybenzyl)-4-[(4-methyl-1H-imidazol-5-yl)methyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 14.055316
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.23043942
• LogD (pH = 7.4): 0.7389601
• Log P: 0.79395515
• 摩尔折射率: 125.341 cm^3
• 极化性: 47.572903 Å^3
• 极化表面积: 96.72 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.28
• LOG S: -2.75
• 极化表面积: 96.72 Å^2
• 可自由旋转的化学键: 7