2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)acetamide

• ChemBase编号: 389739
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: N1(C(=O)NC(=O)C1(C)C)CC(=O)N(Cc1ncccc1)CC1OCCC1
• Canonical SMILES: O=C(N(Cc1ccccn1)CC1CCCO1)CN1C(=O)NC(=O)C1(C)C
• InChI: InChI=1S/C18H24N4O4/c1-18(2)16(24)20-17(25)22(18)12-15(23)21(11-14-7-5-9-26-14)10-13-6-3-4-8-19-13/h3-4,6,8,14H,5,7,9-12H2,1-2H3,(H,20,24,25)
• InChIKey: TXPOFTCORHSBSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)acetamide
• IUPAC传统名: 2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)-N-(oxolan-2-ylmethyl)-N-(pyridin-2-ylmethyl)acetamide
• 别名: 2-(5,5-dimethyl-2,4-dioxoimidazolidin-1-yl)-N-(pyridin-2-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 10.144608
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.11745345
• LogD (pH = 7.4): -0.10075967
• Log P: -0.09975984
• 摩尔折射率: 93.0384 cm^3
• 极化性: 36.301758 Å^3
• 极化表面积: 91.84 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: 5
• 质子供体: 1
• Log P: -0.51
• LOG S: -1.4
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 6