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

• ChemBase编号: 787880
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c12c(=O)[nH]cnc1CCN(C(=O)C1Cc3c(OCC1)cccc3)CC2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)N1CCc2c(CC1)nc[nH]c2=O
• InChI: InChI=1S/C19H21N3O3/c23-18-15-5-8-22(9-6-16(15)20-12-21-18)19(24)14-7-10-25-17-4-2-1-3-13(17)11-14/h1-4,12,14H,5-11H2,(H,20,21,23)
• InChIKey: NXUMMIINHFJEHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,3,4,5-tetrahydro-1-benzoxepine-4-carbonyl)-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-benzoxepine-4-carbonyl)-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• 别名: 7-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylcarbonyl)-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 1.67
• LOG S: -3.1
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 4

JChem

• LogD (pH = 5.5): 0.7056115
• LogD (pH = 7.4): 0.70162857
• Log P: 0.7056889
• 摩尔折射率: 94.3399 cm^3
• 极化性: 35.674847 Å^3
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• Acid pKa: 9.374113
• 质子受体: 4
• 质子供体: 1