1-{3-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 449922
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: c1(nc2c(o1)cccc2)C1CN(C(=O)CCn2c(=O)[nH]c(=O)cc2)CCC1
• Canonical SMILES: O=c1ccn(c(=O)[nH]1)CCC(=O)N1CCCC(C1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C19H20N4O4/c24-16-7-10-22(19(26)21-16)11-8-17(25)23-9-3-4-13(12-23)18-20-14-5-1-2-6-15(14)27-18/h1-2,5-7,10,13H,3-4,8-9,11-12H2,(H,21,24,26)
• InChIKey: ABXJXYLBYSDHJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{3-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{3-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-3-oxopropyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.762032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.61906034
• LogD (pH = 7.4): 0.61722326
• Log P: 0.6190846
• 摩尔折射率: 96.0136 cm^3
• 极化性: 37.879875 Å^3

Provided by Chembridge

• 极化表面积: 101.2 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 0.76
• LOG S: -2.54