1-(2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)-1,4-diazepan-5-one

• ChemBase编号: 753544
• 分子式: C21H21N3O5
• 平均质量: 395.40854
• 单一同位素质量: 395.14812079
• SMILES: c1(nc(oc1)COc1cc2c(ccc(c2)OC)cc1)C(=O)N1CCC(=O)NCC1
• Canonical SMILES: COc1ccc2c(c1)cc(cc2)OCc1occ(n1)C(=O)N1CCNC(=O)CC1
• InChI: InChI=1S/C21H21N3O5/c1-27-16-4-2-14-3-5-17(11-15(14)10-16)28-13-20-23-18(12-29-20)21(26)24-8-6-19(25)22-7-9-24/h2-5,10-12H,6-9,13H2,1H3,(H,22,25)
• InChIKey: KOUCCDGRZSRMPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)-1,4-diazepan-5-one
• IUPAC传统名: 1-(2-{[(7-methoxynaphthalen-2-yl)oxy]methyl}-1,3-oxazole-4-carbonyl)-1,4-diazepan-5-one
• 别名: 1-[(2-{[(7-methoxy-2-naphthyl)oxy]methyl}-1,3-oxazol-4-yl)carbonyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 13.162922
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0309583
• LogD (pH = 7.4): 1.0309576
• Log P: 1.0309583
• 摩尔折射率: 104.1173 cm^3
• 极化性: 40.982 Å^3
• 极化表面积: 93.9 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: 1
• Log P: -0.98
• LOG S: -2.56
• 极化表面积: 93.9 Å^2
• 可自由旋转的化学键: 5