1-{4-[5-(2-methoxy-4-methylphenoxymethyl)-1,2-oxazole-3-carbonyl]-1,4-diazepan-1-yl}ethan-1-one

• ChemBase编号: 622376
• 分子式: C20H25N3O5
• 平均质量: 387.4296
• 单一同位素质量: 387.17942092
• SMILES: c1(noc(c1)COc1c(cc(cc1)C)OC)C(=O)N1CCN(C(=O)C)CCC1
• Canonical SMILES: COc1cc(C)ccc1OCc1onc(c1)C(=O)N1CCCN(CC1)C(=O)C
• InChI: InChI=1S/C20H25N3O5/c1-14-5-6-18(19(11-14)26-3)27-13-16-12-17(21-28-16)20(25)23-8-4-7-22(9-10-23)15(2)24/h5-6,11-12H,4,7-10,13H2,1-3H3
• InChIKey: SDFLWZJLVDRKRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[5-(2-methoxy-4-methylphenoxymethyl)-1,2-oxazole-3-carbonyl]-1,4-diazepan-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[5-(2-methoxy-4-methylphenoxymethyl)-1,2-oxazole-3-carbonyl]-1,4-diazepan-1-yl}ethanone
• 别名: 1-acetyl-4-({5-[(2-methoxy-4-methylphenoxy)methyl]-3-isoxazolyl}carbonyl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.99816066
• LogD (pH = 7.4): 0.9981607
• Log P: 0.9981607
• 摩尔折射率: 103.6442 cm^3
• 极化性: 38.99247 Å^3
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.37
• LOG S: -2.06
• 极化表面积: 85.11 Å^2
• 可自由旋转的化学键: 4