N-butyl-N-(furan-2-ylmethyl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 698766
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N(Cc1occc1)CCCC
• Canonical SMILES: CCCCN(C(=O)c1cc(=O)n(c(=O)n1C)C)Cc1ccco1
• InChI: InChI=1S/C16H21N3O4/c1-4-5-8-19(11-12-7-6-9-23-12)15(21)13-10-14(20)18(3)16(22)17(13)2/h6-7,9-10H,4-5,8,11H2,1-3H3
• InChIKey: OEYSKHIZTZMNRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-N-(furan-2-ylmethyl)-1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-butyl-N-(furan-2-ylmethyl)-1,3-dimethyl-2,6-dioxopyrimidine-4-carboxamide
• 别名: N-butyl-N-(2-furylmethyl)-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): 0.96871567
• LogD (pH = 7.4): 0.9687159
• Log P: 0.9687159
• 摩尔折射率: 85.5607 cm^3
• 极化性: 32.014584 Å^3
• 极化表面积: 74.07 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: 0
• Log P: 1.75
• LOG S: -3.03
• 极化表面积: 77.45 Å^2
• 可自由旋转的化学键: 6