5-(1,5-dimethyl-1H-pyrazol-4-yl)-N-{1,9-dioxaspiro[5.5]undecan-4-yl}-1,2-oxazole-3-carboxamide

• ChemBase编号: 858266
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: c1(c2cc(no2)C(=O)NC2CC3(OCC2)CCOCC3)c(n(nc1)C)C
• Canonical SMILES: O=C(c1noc(c1)c1cnn(c1C)C)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C18H24N4O4/c1-12-14(11-19-22(12)2)16-9-15(21-26-16)17(23)20-13-3-6-25-18(10-13)4-7-24-8-5-18/h9,11,13H,3-8,10H2,1-2H3,(H,20,23)
• InChIKey: YSJDDYKTMBRPPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1,5-dimethyl-1H-pyrazol-4-yl)-N-{1,9-dioxaspiro[5.5]undecan-4-yl}-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(1,5-dimethylpyrazol-4-yl)-N-{1,9-dioxaspiro[5.5]undecan-4-yl}-1,2-oxazole-3-carboxamide
• 别名: 5-(1,5-dimethyl-1H-pyrazol-4-yl)-N-1,9-dioxaspiro[5.5]undec-4-ylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.814705
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.16134101
• LogD (pH = 7.4): -0.16125591
• Log P: -0.16125333
• 摩尔折射率: 107.0105 cm^3
• 极化性: 36.997837 Å^3
• 极化表面积: 91.41 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: 6
• 质子供体: 1
• Log P: -0.25
• LOG S: -3.54
• 极化表面积: 91.41 Å^2
• 可自由旋转的化学键: 3