6-[3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 611505
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CC(c2nc3c(o2)cccc3)CCC1
• Canonical SMILES: O=C(c1cc(=O)n(c(=O)n1C)C)N1CCCC(C1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C19H20N4O4/c1-21-14(10-16(24)22(2)19(21)26)18(25)23-9-5-6-12(11-23)17-20-13-7-3-4-8-15(13)27-17/h3-4,7-8,10,12H,5-6,9,11H2,1-2H3
• InChIKey: LNAFLTPYWGUUHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[3-(1,3-benzoxazol-2-yl)piperidine-1-carbonyl]-1,3-dimethylpyrimidine-2,4-dione
• 别名: 6-{[3-(1,3-benzoxazol-2-yl)-1-piperidinyl]carbonyl}-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7553901
• LogD (pH = 7.4): 0.7553911
• Log P: 0.7553911
• 摩尔折射率: 97.4316 cm^3
• 极化性: 37.879875 Å^3
• 极化表面积: 86.96 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: 5
• 质子供体: 0
• Log P: 1.64
• LOG S: -3.29
• 极化表面积: 90.34 Å^2
• 可自由旋转的化学键: 2