5-methyl-N-{1-phenyl-3,6-diazatricyclo[4.3.1.13,8]undecan-9-yl}-1,3-oxazole-4-carboxamide

• ChemBase编号: 735569
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: C12(C(C3CN(C1)CCN(C2)C3)NC(=O)c1ncoc1C)c1ccccc1
• Canonical SMILES: O=C(c1ncoc1C)NC1C2CN3CC1(CN(C2)CC3)c1ccccc1
• InChI: InChI=1S/C20H24N4O2/c1-14-17(21-13-26-14)19(25)22-18-15-9-23-7-8-24(10-15)12-20(18,11-23)16-5-3-2-4-6-16/h2-6,13,15,18H,7-12H2,1H3,(H,22,25)
• InChIKey: QFTKGKFHOIACGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{1-phenyl-3,6-diazatricyclo[4.3.1.1^3,^8]undecan-9-yl}-1,3-oxazole-4-carboxamide
• IUPAC传统名: 5-methyl-N-{1-phenyl-3,6-diazatricyclo[4.3.1.1^3,^8]undecan-9-yl}-1,3-oxazole-4-carboxamide
• 别名: 5-methyl-N-(1-phenyl-3,6-diazatricyclo[4.3.1.1~3,8~]undec-9-yl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.35326
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.081807
• LogD (pH = 7.4): -0.30525354
• Log P: 0.785902
• 摩尔折射率: 99.0811 cm^3
• 极化性: 37.952164 Å^3
• 极化表面积: 61.61 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: 5
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.18
• 极化表面积: 61.61 Å^2
• 可自由旋转的化学键: 3