N-(dimethyl-1,2-oxazol-4-yl)-3-({2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)benzamide

• ChemBase编号: 491055
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: c1(NC(=O)c2cc(CN3CCC4(OC(=O)NC4)CC3)ccc2)c(onc1C)C
• Canonical SMILES: O=C1NCC2(O1)CCN(CC2)Cc1cccc(c1)C(=O)Nc1c(C)noc1C
• InChI: InChI=1S/C20H24N4O4/c1-13-17(14(2)28-23-13)22-18(25)16-5-3-4-15(10-16)11-24-8-6-20(7-9-24)12-21-19(26)27-20/h3-5,10H,6-9,11-12H2,1-2H3,(H,21,26)(H,22,25)
• InChIKey: ZOJJWZKCBOHNKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(dimethyl-1,2-oxazol-4-yl)-3-({2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)benzamide
• IUPAC传统名: N-(dimethyl-1,2-oxazol-4-yl)-3-({2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl}methyl)benzamide
• 别名: N-(3,5-dimethylisoxazol-4-yl)-3-[(2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 10.754157
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1751392
• LogD (pH = 7.4): 0.5557898
• Log P: 1.1035635
• 摩尔折射率: 105.6872 cm^3
• 极化性: 39.19677 Å^3
• 极化表面积: 96.7 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: 6
• 质子供体: 2
• Log P: 1.24
• LOG S: -3.06
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 4