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

• ChemBase编号: 418543
• 分子式: C18H19N5O4
• 平均质量: 369.37456
• 单一同位素质量: 369.14370411
• SMILES: c1(nc2c(o1)cccc2)N1CCN(C(=O)CCn2c(=O)[nH]c(=O)cc2)CC1
• Canonical SMILES: O=c1ccn(c(=O)[nH]1)CCC(=O)N1CCN(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C18H19N5O4/c24-15-5-7-22(17(26)20-15)8-6-16(25)21-9-11-23(12-10-21)18-19-13-3-1-2-4-14(13)27-18/h1-5,7H,6,8-12H2,(H,20,24,26)
• InChIKey: JSHLCHYMDJRAKP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.762032
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.49287313
• LogD (pH = 7.4): 0.49103865
• Log P: 0.4929
• 摩尔折射率: 95.9526 cm^3
• 极化性: 37.195602 Å^3
• 极化表面积: 98.99 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: 5
• 质子供体: 1
• Log P: 0.29
• LOG S: -3.45
• 极化表面积: 104.44 Å^2
• 可自由旋转的化学键: 4