4-[2-(cyclohex-1-en-1-yl)acetyl]-6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-1-[(3-methoxyphenyl)methyl]-1,4-diazepan-2-one

• ChemBase编号: 612001
• 分子式: C27H35N3O5
• 平均质量: 481.5839
• 单一同位素质量: 481.25767124
• SMILES: c1(c(onc1C)C)COC1CN(C(=O)CC2=CCCCC2)CC(=O)N(C1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(OCc2c(C)noc2C)CN(CC1=O)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C27H35N3O5/c1-19-25(20(2)35-28-19)18-34-24-15-29(14-22-10-7-11-23(12-22)33-3)27(32)17-30(16-24)26(31)13-21-8-5-4-6-9-21/h7-8,10-12,24H,4-6,9,13-18H2,1-3H3
• InChIKey: IUTIDYWBGKVTDN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.40092
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2599638
• LogD (pH = 7.4): 2.2599988
• Log P: 2.2599993
• 摩尔折射率: 134.2031 cm^3
• 极化性: 50.999237 Å^3
• 极化表面积: 85.11 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: 6
• 质子供体: 0
• Log P: 4.3
• LOG S: -2.84
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 7