4-benzyl-3-ethyl-1-[2-(3-methyl-6-oxo-1,6-dihydropyridazin-1-yl)acetyl]-1,4-diazepan-5-one

• ChemBase编号: 631826
• 分子式: C21H26N4O3
• 平均质量: 382.45614
• 单一同位素质量: 382.20049071
• SMILES: n1(nc(ccc1=O)C)CC(=O)N1CC(N(C(=O)CC1)Cc1ccccc1)CC
• Canonical SMILES: CCC1CN(CCC(=O)N1Cc1ccccc1)C(=O)Cn1nc(C)ccc1=O
• InChI: InChI=1S/C21H26N4O3/c1-3-18-14-23(21(28)15-25-20(27)10-9-16(2)22-25)12-11-19(26)24(18)13-17-7-5-4-6-8-17/h4-10,18H,3,11-15H2,1-2H3
• InChIKey: MTONEGPGNCMEFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-3-ethyl-1-[2-(3-methyl-6-oxo-1,6-dihydropyridazin-1-yl)acetyl]-1,4-diazepan-5-one
• IUPAC传统名: 4-benzyl-3-ethyl-1-[2-(3-methyl-6-oxopyridazin-1-yl)acetyl]-1,4-diazepan-5-one
• 别名: 4-benzyl-3-ethyl-1-[(3-methyl-6-oxopyridazin-1(6H)-yl)acetyl]-1,4-diazepan-5-one

理论计算性质

JChem

• Acid pKa: 15.595652
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.89262235
• LogD (pH = 7.4): 0.8926224
• Log P: 0.8926224
• 摩尔折射率: 107.0203 cm^3
• 极化性: 40.616787 Å^3
• 极化表面积: 73.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.67
• LOG S: -2.56
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 5