2-(4-methyl-1,4-diazepan-1-yl)-N-[2-(6-oxo-3-phenyl-1,4,5,6-tetrahydropyridazin-1-yl)ethyl]acetamide

• ChemBase编号: 317168
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: N1=C(CCC(=O)N1CCNC(=O)CN1CCN(CCC1)C)c1ccccc1
• Canonical SMILES: CN1CCCN(CC1)CC(=O)NCCN1N=C(CCC1=O)c1ccccc1
• InChI: InChI=1S/C20H29N5O2/c1-23-11-5-12-24(15-14-23)16-19(26)21-10-13-25-20(27)9-8-18(22-25)17-6-3-2-4-7-17/h2-4,6-7H,5,8-16H2,1H3,(H,21,26)
• InChIKey: YBJATJFHLJTSNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,4-diazepan-1-yl)-N-[2-(6-oxo-3-phenyl-1,4,5,6-tetrahydropyridazin-1-yl)ethyl]acetamide
• IUPAC传统名: 2-(4-methyl-1,4-diazepan-1-yl)-N-[2-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)ethyl]acetamide
• 别名: 2-(4-methyl-1,4-diazepan-1-yl)-N-[2-(6-oxo-3-phenyl-5,6-dihydropyridazin-1(4H)-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.523698
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.9544888
• LogD (pH = 7.4): -1.2145176
• Log P: 0.046430606
• 摩尔折射率: 106.2682 cm^3
• 极化性: 40.838985 Å^3
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.46
• 极化表面积: 68.25 Å^2
• 可自由旋转的化学键: 6