6-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 474328
• 分子式: C14H14ClN3O3
• 平均质量: 307.73226
• 单一同位素质量: 307.072369
• SMILES: N1(C(=O)C2=NNC(=O)CC2)Cc2c(OCC1)ccc(c2)Cl
• Canonical SMILES: O=C1CCC(=NN1)C(=O)N1CCOc2c(C1)cc(Cl)cc2
• InChI: InChI=1S/C14H14ClN3O3/c15-10-1-3-12-9(7-10)8-18(5-6-21-12)14(20)11-2-4-13(19)17-16-11/h1,3,7H,2,4-6,8H2,(H,17,19)
• InChIKey: KUSURASFCKEKIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepine-4-carbonyl)-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 6-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl)-4,5-dihydro-2H-pyridazin-3-one
• 别名: 6-[(7-chloro-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)carbonyl]-4,5-dihydropyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 11.642191
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1770253
• LogD (pH = 7.4): 1.1770036
• Log P: 1.1770257
• 摩尔折射率: 76.6895 cm^3
• 极化性: 29.383217 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.37
• LOG S: -2.44
• 极化表面积: 71.0 Å^2
• 可自由旋转的化学键: 1