N-[(2-chloropyridin-3-yl)methyl]-4-(2,4-dioxoimidazolidin-1-yl)-N-methylbenzamide

• ChemBase编号: 440768
• 分子式: C17H15ClN4O3
• 平均质量: 358.779
• 单一同位素质量: 358.08326804
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)N(Cc2c(nccc2)Cl)C)cc1
• Canonical SMILES: CN(C(=O)c1ccc(cc1)N1CC(=O)NC1=O)Cc1cccnc1Cl
• InChI: InChI=1S/C17H15ClN4O3/c1-21(9-12-3-2-8-19-15(12)18)16(24)11-4-6-13(7-5-11)22-10-14(23)20-17(22)25/h2-8H,9-10H2,1H3,(H,20,23,25)
• InChIKey: LXZWHMWKXBIVCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloropyridin-3-yl)methyl]-4-(2,4-dioxoimidazolidin-1-yl)-N-methylbenzamide
• IUPAC传统名: N-[(2-chloropyridin-3-yl)methyl]-4-(2,4-dioxoimidazolidin-1-yl)-N-methylbenzamide
• 别名: N-[(2-chloro-3-pyridinyl)methyl]-4-(2,4-dioxo-1-imidazolidinyl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 9.064493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0603011
• LogD (pH = 7.4): 1.0512329
• Log P: 1.060429
• 摩尔折射率: 92.914 cm^3
• 极化性: 34.755566 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.22
• LOG S: -2.94
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 4