2-(2,5-dioxoimidazolidin-1-yl)-N-(pyridin-3-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide

• ChemBase编号: 512629
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: N1(C(=O)NCC1=O)CC(=O)N(C1c2c(CCC1)cccc2)Cc1cnccc1
• Canonical SMILES: O=C(N(C1CCCc2c1cccc2)Cc1cccnc1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C21H22N4O3/c26-19-12-23-21(28)25(19)14-20(27)24(13-15-5-4-10-22-11-15)18-9-3-7-16-6-1-2-8-17(16)18/h1-2,4-6,8,10-11,18H,3,7,9,12-14H2,(H,23,28)
• InChIKey: UHWUFPLKEZJYSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-(pyridin-3-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-(pyridin-3-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
• 别名: 2-(2,5-dioxo-1-imidazolidinyl)-N-(3-pyridinylmethyl)-N-(1,2,3,4-tetrahydro-1-naphthalenyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.024271
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0396645
• LogD (pH = 7.4): 1.1108956
• Log P: 1.1119151
• 摩尔折射率: 102.8931 cm^3
• 极化性: 39.542023 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -1.64
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5