N-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-(2,4-dioxoimidazolidin-1-yl)benzamide

• ChemBase编号: 767602
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NC2CC3(OCC2)CCOCC3)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C19H23N3O5/c23-16-12-22(18(25)21-16)15-3-1-13(2-4-15)17(24)20-14-5-8-27-19(11-14)6-9-26-10-7-19/h1-4,14H,5-12H2,(H,20,24)(H,21,23,25)
• InChIKey: OEOYPZOUCPNVCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-(2,4-dioxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-(2,4-dioxoimidazolidin-1-yl)benzamide
• 别名: N-1,9-dioxaspiro[5.5]undec-4-yl-4-(2,4-dioxoimidazolidin-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 9.064496
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.648246
• LogD (pH = 7.4): -0.6573246
• Log P: -0.6481287
• 摩尔折射率: 96.5361 cm^3
• 极化性: 36.958538 Å^3
• 极化表面积: 96.97 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: 2
• Log P: -0.24
• LOG S: -3.31
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 3