2-methyl-5-[4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazin-1-yl]-2,3-dihydropyridazin-3-one

• ChemBase编号: 754539
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1c(=O)n(ncc1N1CCN(CC2Cc3c(OCC2)cccc3)CC1)C
• Canonical SMILES: Cn1ncc(cc1=O)N1CCN(CC1)CC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C20H26N4O2/c1-22-20(25)13-18(14-21-22)24-9-7-23(8-10-24)15-16-6-11-26-19-5-3-2-4-17(19)12-16/h2-5,13-14,16H,6-12,15H2,1H3
• InChIKey: OJCGXLZYEVSGPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazin-1-yl]-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-[4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazin-1-yl]pyridazin-3-one
• 别名: 2-methyl-5-[4-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)piperazin-1-yl]pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.4729553
• LogD (pH = 7.4): 0.18681888
• Log P: 1.6409177
• 摩尔折射率: 103.7737 cm^3
• 极化性: 38.880814 Å^3
• 极化表面积: 48.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.79
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3