1-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 689238
• 分子式: C18H19N3O2
• 平均质量: 309.36236
• 单一同位素质量: 309.14772686
• SMILES: c12c(c(nc(n1)C)C)CC(O2)CN1C(=O)CCc2c1cccc2
• Canonical SMILES: O=C1CCc2c(N1CC1Oc3c(C1)c(C)nc(n3)C)cccc2
• InChI: InChI=1S/C18H19N3O2/c1-11-15-9-14(23-18(15)20-12(2)19-11)10-21-16-6-4-3-5-13(16)7-8-17(21)22/h3-6,14H,7-10H2,1-2H3
• InChIKey: AWYZHEADPFPFGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 1-({2,4-dimethyl-5H,6H-furo[2,3-d]pyrimidin-6-yl}methyl)-3,4-dihydroquinolin-2-one
• 别名: 1-[(2,4-dimethyl-5,6-dihydrofuro[2,3-d]pyrimidin-6-yl)methyl]-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4557612
• LogD (pH = 7.4): 2.5013494
• Log P: 2.501963
• 摩尔折射率: 87.0275 cm^3
• 极化性: 33.126625 Å^3
• 极化表面积: 55.32 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: 2.61
• LOG S: -3.69
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 2