N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N,1,3-trimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 473293
• 分子式: C16H21N5O4
• 平均质量: 347.36904
• 单一同位素质量: 347.15935418
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N(Cc1nc(on1)C1CCCC1)C
• Canonical SMILES: CN(C(=O)c1cc(=O)n(c(=O)n1C)C)Cc1noc(n1)C1CCCC1
• InChI: InChI=1S/C16H21N5O4/c1-19(9-12-17-14(25-18-12)10-6-4-5-7-10)15(23)11-8-13(22)21(3)16(24)20(11)2/h8,10H,4-7,9H2,1-3H3
• InChIKey: RUBSRWQJGWXFHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N,1,3-trimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N,1,3-trimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-[(5-cyclopentyl-1,2,4-oxadiazol-3-yl)methyl]-N,1,3-trimethyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8925223
• LogD (pH = 7.4): 0.89252245
• Log P: 0.89252245
• 摩尔折射率: 90.4649 cm^3
• 极化性: 33.224487 Å^3
• 极化表面积: 99.85 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: 6
• 质子供体: 0
• Log P: 0.66
• LOG S: -2.3
• 极化表面积: 103.23 Å^2
• 可自由旋转的化学键: 4