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

• ChemBase编号: 860759
• 分子式: C25H30N4O4
• 平均质量: 450.5301
• 单一同位素质量: 450.22670546
• SMILES: c1(c(onc1C)C)COC1CN(C(=O)CN(C1)Cc1cnccc1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(OCc2c(C)noc2C)CN(CC1=O)Cc1cccnc1
• InChI: InChI=1S/C25H30N4O4/c1-18-24(19(2)33-27-18)17-32-23-14-28(12-21-7-5-9-26-11-21)16-25(30)29(15-23)13-20-6-4-8-22(10-20)31-3/h4-11,23H,12-17H2,1-3H3
• InChIKey: VELQZUZMGYWUFW-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-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-[(dimethyl-1,2-oxazol-4-yl)methoxy]-1-[(3-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)-1,4-diazepan-2-one
• 别名: 6-[(3,5-dimethyl-4-isoxazolyl)methoxy]-1-(3-methoxybenzyl)-4-(3-pyridinylmethyl)-1,4-diazepan-2-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9583115
• LogD (pH = 7.4): 1.6229796
• Log P: 1.6433815
• 摩尔折射率: 125.7603 cm^3
• 极化性: 48.0747 Å^3
• 极化表面积: 80.93 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: 0
• Log P: 2.73
• LOG S: -1.8
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 7