N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 688993
• 分子式: C16H17ClFN3O3
• 平均质量: 353.7758832
• 单一同位素质量: 353.09424732
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N(Cc1c(F)cccc1Cl)CC
• Canonical SMILES: CCN(C(=O)c1cc(=O)n(c(=O)n1C)C)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C16H17ClFN3O3/c1-4-21(9-10-11(17)6-5-7-12(10)18)15(23)13-8-14(22)20(3)16(24)19(13)2/h5-8H,4,9H2,1-3H3
• InChIKey: XMEJKDJNLWUXMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-(2-chloro-6-fluorobenzyl)-N-ethyl-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6881247
• LogD (pH = 7.4): 1.6881248
• Log P: 1.6881248
• 摩尔折射率: 89.066 cm^3
• 极化性: 33.08629 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.81
• 极化表面积: 64.31 Å^2
• 可自由旋转的化学键: 4