N-[3-(cyclohexyloxy)propyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 601582
• 分子式: C16H25N3O4
• 平均质量: 323.3874
• 单一同位素质量: 323.1845063
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCCCOC1CCCCC1)C
• Canonical SMILES: O=c1cc(C(=O)NCCCOC2CCCCC2)n(c(=O)n1C)C
• InChI: InChI=1S/C16H25N3O4/c1-18-13(11-14(20)19(2)16(18)22)15(21)17-9-6-10-23-12-7-4-3-5-8-12/h11-12H,3-10H2,1-2H3,(H,17,21)
• InChIKey: BZMKIAARDMIFFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(cyclohexyloxy)propyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[3-(cyclohexyloxy)propyl]-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-[3-(cyclohexyloxy)propyl]-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.283176
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.44867563
• LogD (pH = 7.4): 0.44867584
• Log P: 0.44867584
• 摩尔折射率: 86.71 cm^3
• 极化性: 32.885143 Å^3
• 极化表面积: 78.95 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: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.84
• 极化表面积: 82.33 Å^2
• 可自由旋转的化学键: 6