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

• ChemBase编号: 656574
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(cc(no1)C(C)C)C(=O)N1CCN(Cc2cnccc2)CCC1
• Canonical SMILES: O=C(c1onc(c1)C(C)C)N1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C18H24N4O2/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/h3,5-6,11-12,14H,4,7-10,13H2,1-2H3
• InChIKey: WYRSHZZUYVNQCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.060508925
• LogD (pH = 7.4): 1.2274323
• Log P: 1.344557
• 摩尔折射率: 93.4134 cm^3
• 极化性: 35.145374 Å^3
• 极化表面积: 62.47 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: -0.28
• LOG S: -1.37
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4