6-[(3-fluorophenyl)methoxy]-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1-(2-methylpropyl)-1,4-diazepan-2-one

• ChemBase编号: 449215
• 分子式: C20H25FN4O4
• 平均质量: 404.4353032
• 单一同位素质量: 404.18598352
• SMILES: c1(C(=O)N2CC(=O)N(CC(C2)OCc2cc(F)ccc2)CC(C)C)nonc1C
• Canonical SMILES: CC(CN1CC(OCc2cccc(c2)F)CN(CC1=O)C(=O)c1nonc1C)C
• InChI: InChI=1S/C20H25FN4O4/c1-13(2)8-24-9-17(28-12-15-5-4-6-16(21)7-15)10-25(11-18(24)26)20(27)19-14(3)22-29-23-19/h4-7,13,17H,8-12H2,1-3H3
• InChIKey: DNRFYVSJDUPERL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3-fluorophenyl)methoxy]-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1-(2-methylpropyl)-1,4-diazepan-2-one
• IUPAC传统名: 6-[(3-fluorophenyl)methoxy]-4-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-1-(2-methylpropyl)-1,4-diazepan-2-one
• 别名: 6-[(3-fluorobenzyl)oxy]-1-isobutyl-4-[(4-methyl-1,2,5-oxadiazol-3-yl)carbonyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.431229
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4484417
• LogD (pH = 7.4): 1.4484417
• Log P: 1.4484417
• 摩尔折射率: 104.538 cm^3
• 极化性: 39.03563 Å^3
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.34
• LOG S: -2.47
• 极化表面积: 88.77 Å^2
• 可自由旋转的化学键: 5