N-(2H-1,3-benzodioxol-5-ylmethyl)-2-(2,5-dioxoimidazolidin-1-yl)-N-(pyridin-3-ylmethyl)acetamide

• ChemBase编号: 668396
• 分子式: C19H18N4O5
• 平均质量: 382.37002
• 单一同位素质量: 382.1277197
• SMILES: N1(C(=O)NCC1=O)CC(=O)N(Cc1cnccc1)Cc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(N(Cc1ccc2c(c1)OCO2)Cc1cccnc1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C19H18N4O5/c24-17-8-21-19(26)23(17)11-18(25)22(10-14-2-1-5-20-7-14)9-13-3-4-15-16(6-13)28-12-27-15/h1-7H,8-12H2,(H,21,26)
• InChIKey: UUUAMKPEGKCFSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.5698805
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.32590628
• LogD (pH = 7.4): -0.25468287
• Log P: -0.2536443
• 摩尔折射率: 96.4782 cm^3
• 极化性: 37.36706 Å^3
• 极化表面积: 101.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.04
• LOG S: -1.96
• 极化表面积: 101.07 Å^2
• 可自由旋转的化学键: 6