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

• ChemBase编号: 516744
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(noc(c1)C(C)C)C(=O)N1CCN(Cc2ncccc2)CCC1
• Canonical SMILES: O=C(c1noc(c1)C(C)C)N1CCCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C18H24N4O2/c1-14(2)17-12-16(20-24-17)18(23)22-9-5-8-21(10-11-22)13-15-6-3-4-7-19-15/h3-4,6-7,12,14H,5,8-11,13H2,1-2H3
• InChIKey: FIMNZMDKRFGISI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(propan-2-yl)-1,2-oxazole-3-carbonyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane
• IUPAC传统名: 1-(5-isopropyl-1,2-oxazole-3-carbonyl)-4-(pyridin-2-ylmethyl)-1,4-diazepane
• 别名: 1-[(5-isopropyl-3-isoxazolyl)carbonyl]-4-(2-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): 0.76816654
• LogD (pH = 7.4): 1.5730735
• Log P: 1.6040424
• 摩尔折射率: 92.9941 cm^3
• 极化性: 35.148582 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: -0.08
• LOG S: -1.54
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4