1-[3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane

• ChemBase编号: 605695
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: C1(C(=O)N2CCN(Cc3cnccc3)CCC2)ON=C(C1)C(C)C
• Canonical SMILES: O=C(C1ON=C(C1)C(C)C)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C18H26N4O2/c1-14(2)16-11-17(24-20-16)18(23)22-8-4-7-21(9-10-22)13-15-5-3-6-19-12-15/h3,5-6,12,14,17H,4,7-11,13H2,1-2H3
• InChIKey: QJVVMEKCXLBZEN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-(3-isopropyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-4-(pyridin-3-ylmethyl)-1,4-diazepane
• 别名: 1-[(3-isopropyl-4,5-dihydroisoxazol-5-yl)carbonyl]-4-(pyridin-3-ylmethyl)-1,4-diazepane

理论计算性质

JChem

• Acid pKa: 15.372418
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.34560955
• LogD (pH = 7.4): 1.1843094
• Log P: 1.4198133
• 摩尔折射率: 92.6572 cm^3
• 极化性: 36.065956 Å^3
• 极化表面积: 58.03 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: 0
• Log P: 1.51
• LOG S: -1.6
• 极化表面积: 58.03 Å^2
• 可自由旋转的化学键: 4