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

• ChemBase编号: 382573
• 分子式: C25H31N5O5
• 平均质量: 481.54414
• 单一同位素质量: 481.23251912
• SMILES: c1(n(nc(c1)C)C)C(=O)N1CC(=O)N(CC(C1)OCc1c(onc1C)C)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(OCc2c(C)noc2C)CN(CC1=O)C(=O)c1cc(nn1C)C
• InChI: InChI=1S/C25H31N5O5/c1-16-9-23(28(4)26-16)25(32)30-13-21(34-15-22-17(2)27-35-18(22)3)12-29(24(31)14-30)11-19-7-6-8-20(10-19)33-5/h6-10,21H,11-15H2,1-5H3
• InChIKey: JZASAGQPKUEXRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.38681
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.69672734
• LogD (pH = 7.4): 0.69687897
• Log P: 0.6968809
• 摩尔折射率: 141.6187 cm^3
• 极化性: 48.848427 Å^3
• 极化表面积: 102.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.22
• LOG S: -4.16
• 极化表面积: 102.93 Å^2
• 可自由旋转的化学键: 6