4-(2,4-dioxoimidazolidin-1-yl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzamide

• ChemBase编号: 496064
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NC2Cc3c(CC2)cccc3)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)NC1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H19N3O3/c24-18-12-23(20(26)22-18)17-9-6-14(7-10-17)19(25)21-16-8-5-13-3-1-2-4-15(13)11-16/h1-4,6-7,9-10,16H,5,8,11-12H2,(H,21,25)(H,22,24,26)
• InChIKey: HLZLMGRQGIAVAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dioxoimidazolidin-1-yl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzamide
• IUPAC传统名: 4-(2,4-dioxoimidazolidin-1-yl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzamide
• 别名: 4-(2,4-dioxo-1-imidazolidinyl)-N-(1,2,3,4-tetrahydro-2-naphthalenyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.064496
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0629718
• LogD (pH = 7.4): 2.053893
• Log P: 2.063089
• 摩尔折射率: 96.6439 cm^3
• 极化性: 36.59856 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.52
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 3