3-[1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3H,4H-pyrido[3,2-d]pyrimidin-4-one

• ChemBase编号: 851530
• 分子式: C17H15N3O3
• 平均质量: 309.3193
• 单一同位素质量: 309.11134136
• SMILES: n1(c(=O)c2c(nc1)cccn2)C(C1Oc2c(OC1)cccc2)C
• Canonical SMILES: CC(n1cnc2c(c1=O)nccc2)C1COc2c(O1)cccc2
• InChI: InChI=1S/C17H15N3O3/c1-11(15-9-22-13-6-2-3-7-14(13)23-15)20-10-19-12-5-4-8-18-16(12)17(20)21/h2-8,10-11,15H,9H2,1H3
• InChIKey: PJDGOYMOOZFCEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-3H,4H-pyrido[3,2-d]pyrimidin-4-one
• IUPAC传统名: 3-[1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]pyrido[3,2-d]pyrimidin-4-one
• 别名: 3-[1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]pyrido[3,2-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9076353
• LogD (pH = 7.4): 1.9077892
• Log P: 1.9077913
• 摩尔折射率: 84.4026 cm^3
• 极化性: 31.698883 Å^3
• 极化表面积: 64.02 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: 1.56
• LOG S: -2.79
• 极化表面积: 66.24 Å^2
• 可自由旋转的化学键: 2