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

• ChemBase编号: 450532
• 分子式: C19H23N3O2
• 平均质量: 325.40482
• 单一同位素质量: 325.17902699
• SMILES: c12c(=O)[nH]cnc1CCN(CC2)CC1Cc2c(OCC1)cccc2
• Canonical SMILES: O=c1[nH]cnc2c1CCN(CC2)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C19H23N3O2/c23-19-16-5-8-22(9-6-17(16)20-13-21-19)12-14-7-10-24-18-4-2-1-3-15(18)11-14/h1-4,13-14H,5-12H2,(H,20,21,23)
• InChIKey: RPLWUNVWUPDELA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC传统名: 7-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-(2,3,4,5-tetrahydro-1-benzoxepin-4-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: 9.179805
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9263246
• LogD (pH = 7.4): -0.7154468
• Log P: 0.79470366
• 摩尔折射率: 94.6115 cm^3
• 极化性: 35.902077 Å^3
• 极化表面积: 53.93 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: 1
• Log P: 2.66
• LOG S: -3.85
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2