7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase编号: 711293
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c12c(=O)[nH]cnc1CCN(Cc1cc3c(OCCO3)cc1)CC2
• Canonical SMILES: O=c1[nH]cnc2c1CCN(CC2)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H19N3O3/c21-17-13-3-5-20(6-4-14(13)18-11-19-17)10-12-1-2-15-16(9-12)23-8-7-22-15/h1-2,9,11H,3-8,10H2,(H,18,19,21)
• InChIKey: PZOPFSOEXGLLIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

JChem

• Acid pKa: 9.42559
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.323826
• LogD (pH = 7.4): -0.57148856
• Log P: 0.28437203
• 摩尔折射率: 87.0097 cm^3
• 极化性: 32.981415 Å^3
• 极化表面积: 63.16 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: 1.01
• LOG S: -2.35
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 2