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

• ChemBase编号: 822606
• 分子式: C28H35N3O4
• 平均质量: 477.5952
• 单一同位素质量: 477.26275662
• SMILES: c1(c(onc1C)C)COC1CN(C(=O)CN(C1)CCCc1ccccc1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(OCc2c(C)noc2C)CN(CC1=O)CCCc1ccccc1
• InChI: InChI=1S/C28H35N3O4/c1-21-27(22(2)35-29-21)20-34-26-17-30(14-8-12-23-9-5-4-6-10-23)19-28(32)31(18-26)16-24-11-7-13-25(15-24)33-3/h4-7,9-11,13,15,26H,8,12,14,16-20H2,1-3H3
• InChIKey: ZIDKYQIINNNYRQ-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-(3-phenylpropyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-1-[(3-methoxyphenyl)methyl]-4-(3-phenylpropyl)-1,4-diazepan-2-one
• 别名: 6-[(3,5-dimethyl-4-isoxazolyl)methoxy]-1-(3-methoxybenzyl)-4-(3-phenylpropyl)-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8532603
• LogD (pH = 7.4): 3.3657541
• Log P: 3.5942838
• 摩尔折射率: 137.2732 cm^3
• 极化性: 52.57256 Å^3
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.96
• LOG S: -3.26
• 极化表面积: 68.04 Å^2
• 可自由旋转的化学键: 9