5-(2-cyclopropyl-1,3-benzoxazol-5-yl)-1,3,6-trimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 817021
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: n1(c(=O)c(c(n(c1=O)C)C)c1cc2nc(oc2cc1)C1CC1)C
• Canonical SMILES: Cc1c(c2ccc3c(c2)nc(o3)C2CC2)c(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C17H17N3O3/c1-9-14(16(21)20(3)17(22)19(9)2)11-6-7-13-12(8-11)18-15(23-13)10-4-5-10/h6-8,10H,4-5H2,1-3H3
• InChIKey: ALUWWNCEVPRPEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-cyclopropyl-1,3-benzoxazol-5-yl)-1,3,6-trimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-(2-cyclopropyl-1,3-benzoxazol-5-yl)-1,3,6-trimethylpyrimidine-2,4-dione
• 别名: 5-(2-cyclopropyl-1,3-benzoxazol-5-yl)-1,3,6-trimethylpyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7117001
• LogD (pH = 7.4): 1.7117021
• Log P: 1.7117022
• 摩尔折射率: 84.5389 cm^3
• 极化性: 32.9499 Å^3
• 极化表面积: 66.65 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.74
• LOG S: -2.96
• 极化表面积: 70.03 Å^2
• 可自由旋转的化学键: 2