5-methyl-3-(3-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}-3-oxopropyl)-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase编号: 607958
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)CCn1c(=O)oc3c1cc(cc3)C)CC2
• Canonical SMILES: Cc1ccc2c(c1)n(CCC(=O)N1CCc3c(C1)nc([nH]c3=O)C)c(=O)o2
• InChI: InChI=1S/C19H20N4O4/c1-11-3-4-16-15(9-11)23(19(26)27-16)8-6-17(24)22-7-5-13-14(10-22)20-12(2)21-18(13)25/h3-4,9H,5-8,10H2,1-2H3,(H,20,21,25)
• InChIKey: FWURANQLKNIMKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-(3-{2-methyl-4-oxo-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}-3-oxopropyl)-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC传统名: 5-methyl-3-(3-{2-methyl-4-oxo-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}-3-oxopropyl)-1,3-benzoxazol-2-one
• 别名: 2-methyl-7-[3-(5-methyl-2-oxo-1,3-benzoxazol-3(2H)-yl)propanoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.222164
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.15111773
• LogD (pH = 7.4): 0.14544645
• Log P: 0.1511931
• 摩尔折射率: 97.8976 cm^3
• 极化性: 36.840137 Å^3
• 极化表面积: 91.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.44
• LOG S: -3.12
• 极化表面积: 101.2 Å^2
• 可自由旋转的化学键: 3