1-(3-methylpyridin-4-yl)-4-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-1,4-diazepane

• ChemBase编号: 545959
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: n1c(cc(o1)CN1CCN(c2c(cncc2)C)CCC1)C(C)C
• Canonical SMILES: CC(c1noc(c1)CN1CCCN(CC1)c1ccncc1C)C
• InChI: InChI=1S/C18H26N4O/c1-14(2)17-11-16(23-20-17)13-21-7-4-8-22(10-9-21)18-5-6-19-12-15(18)3/h5-6,11-12,14H,4,7-10,13H2,1-3H3
• InChIKey: COQICUPDZRZCQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpyridin-4-yl)-4-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-1,4-diazepane
• IUPAC传统名: 1-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-4-(3-methylpyridin-4-yl)-1,4-diazepane
• 别名: 1-[(3-isopropylisoxazol-5-yl)methyl]-4-(3-methylpyridin-4-yl)-1,4-diazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.55716085
• LogD (pH = 7.4): 1.2242473
• Log P: 2.6680298
• 摩尔折射率: 94.0114 cm^3
• 极化性: 35.193356 Å^3
• 极化表面积: 45.4 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: 4
• 质子供体: 0
• Log P: 2.25
• LOG S: -2.41
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4