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

• ChemBase编号: 355019
• 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(c2cc(ncc2)C)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C18H24N4O2/c1-13(2)17-12-16(20-24-17)18(23)22-8-4-7-21(9-10-22)15-5-6-19-14(3)11-15/h5-6,11-13H,4,7-10H2,1-3H3
• InChIKey: KEHPKNUPQWOAPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.37265122
• LogD (pH = 7.4): 0.5675988
• Log P: 1.8205878
• 摩尔折射率: 93.9937 cm^3
• 极化性: 34.69278 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.76
• LOG S: -2.24
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3