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

• ChemBase编号: 514555
• 分子式: C19H21N3O4
• 平均质量: 355.38774
• 单一同位素质量: 355.15320617
• SMILES: c12c(=O)[nH]cnc1CCN(C(=O)C1Cc3c(OC1)c(OC)ccc3)CC2
• Canonical SMILES: COc1cccc2c1OCC(C2)C(=O)N1CCc2c(CC1)nc[nH]c2=O
• InChI: InChI=1S/C19H21N3O4/c1-25-16-4-2-3-12-9-13(10-26-17(12)16)19(24)22-7-5-14-15(6-8-22)20-11-21-18(14)23/h2-4,11,13H,5-10H2,1H3,(H,20,21,23)
• InChIKey: OCAPWVJLVHVHQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.374113
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.25928712
• LogD (pH = 7.4): 0.25529617
• Log P: 0.25935644
• 摩尔折射率: 96.0481 cm^3
• 极化性: 36.376965 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: 1.1
• LOG S: -2.73
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 2