1-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,4-diazepan-5-one

• ChemBase编号: 738879
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: c1(nc(c(o1)C)CN1CCC(=O)NCC1)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)c1oc(c(n1)CN1CCNC(=O)CC1)C
• InChI: InChI=1S/C21H23N3O3/c1-14-18(13-24-11-9-20(25)22-10-12-24)23-21(27-14)17-7-8-19(26-2)16-6-4-3-5-15(16)17/h3-8H,9-13H2,1-2H3,(H,22,25)
• InChIKey: GLTSGNXLWKXQIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,4-diazepan-5-one
• IUPAC传统名: 1-{[2-(4-methoxynaphthalen-1-yl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,4-diazepan-5-one
• 别名: 1-{[2-(4-methoxy-1-naphthyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 14.230361
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.11801045
• LogD (pH = 7.4): 1.6826521
• Log P: 1.9543475
• 摩尔折射率: 113.4865 cm^3
• 极化性: 41.435017 Å^3
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.66
• 极化表面积: 67.6 Å^2
• 可自由旋转的化学键: 4