7-[2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 702746
• 分子式: C17H16ClN3O4
• 平均质量: 361.77964
• 单一同位素质量: 361.08293369
• SMILES: c12c(nc[nH]c1=O)CN(C(=O)Cc1c(cc3c(c1)OCCO3)Cl)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]c2=O)Cc1cc2OCCOc2cc1Cl
• InChI: InChI=1S/C17H16ClN3O4/c18-12-7-15-14(24-3-4-25-15)5-10(12)6-16(22)21-2-1-11-13(8-21)19-9-20-17(11)23/h5,7,9H,1-4,6,8H2,(H,19,20,23)
• InChIKey: FSDQGPRLZPCFDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 7-[2-(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 7-[(7-chloro-2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.115082
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.40646043
• LogD (pH = 7.4): 0.39921904
• Log P: 0.4065556
• 摩尔折射率: 91.3296 cm^3
• 极化性: 34.6357 Å^3
• 极化表面积: 80.23 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: 1
• Log P: 1.39
• LOG S: -3.02
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 2