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

• ChemBase编号: 322085
• 分子式: C26H29N3O5
• 平均质量: 463.52556
• 单一同位素质量: 463.21072104
• SMILES: N1(C(=O)c2ccccc2)CC(=O)N(CC(C1)OCc1c(onc1C)C)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CC(OCc2c(C)noc2C)CN(CC1=O)C(=O)c1ccccc1
• InChI: InChI=1S/C26H29N3O5/c1-18-24(19(2)34-27-18)17-33-23-14-28(13-20-8-7-11-22(12-20)32-3)25(30)16-29(15-23)26(31)21-9-5-4-6-10-21/h4-12,23H,13-17H2,1-3H3
• InChIKey: UKKMXWPXBUHSKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.3886
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2176142
• LogD (pH = 7.4): 2.217649
• Log P: 2.2176495
• 摩尔折射率: 128.2463 cm^3
• 极化性: 48.456852 Å^3
• 极化表面积: 85.11 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: 6
• 质子供体: 0
• Log P: 3.32
• LOG S: -2.99
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 6